SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_90-308fa1f0/inputs/seq.fa: 2 curr_seq: _AGUAGCUGGGAUUAUAGGCAU_ curr_seq: _AUGCCUAUAAUCCCAGCUACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUAGCUGGGAUUAUAGGCAU chainId: B, chainSeq: AUGCCUAUAAUCCCAGCUACU 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: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.595270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.595270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510462 (E_RNA) where: Base-Base interactions energy: -1.856 where: short stacking energy: -1.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -368.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.452509 (E_RNA) where: Base-Base interactions energy: -266.935 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.184 local terms energy: -118.024722 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -376.238000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814274 (E_RNA) where: Base-Base interactions energy: -270.230 where: short stacking energy: -105.756 Base-Backbone interact. energy: -2.188 local terms energy: -112.423286 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -337.113695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.256343 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.784 local terms energy: -106.614632 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -307.316033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.316033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.305043 (E_RNA) where: Base-Base interactions energy: -205.796 where: short stacking energy: -111.729 Base-Backbone interact. energy: -0.749 local terms energy: -117.867804 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -287.223008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980080 (E_RNA) where: Base-Base interactions energy: -190.280 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.690 local terms energy: -125.022706 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 27.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -330.543577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.543577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718636 (E_RNA) where: Base-Base interactions energy: -247.621 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.374 local terms energy: -100.723938 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 18.175 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -340.642077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.642077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.915095 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.230 local terms energy: -90.161235 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -9.051 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -298.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.896455 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.527 local terms energy: -103.526256 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 23.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -271.403719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.403719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.647256 (E_RNA) where: Base-Base interactions energy: -203.630 where: short stacking energy: -80.555 Base-Backbone interact. energy: 1.771 local terms energy: -90.787614 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 21.244 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -328.851458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.851458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075017 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.643 local terms energy: -104.396567 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 20.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -417.302427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.302427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.540094 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -120.508 Base-Backbone interact. energy: 0.654 local terms energy: -126.430795 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -434.989186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595580 (E_RNA) where: Base-Base interactions energy: -329.432 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.736 local terms energy: -112.000139 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -363.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.714058 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.214 local terms energy: -106.045476 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -375.564815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.564815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008468 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.561 local terms energy: -103.316850 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -383.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.223690 (E_RNA) where: Base-Base interactions energy: -283.087 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.246 local terms energy: -110.890865 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 10.448 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -372.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.171915 (E_RNA) where: Base-Base interactions energy: -279.904 where: short stacking energy: -101.290 Base-Backbone interact. energy: -1.130 local terms energy: -101.138652 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 10.040 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -352.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.344407 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.614 local terms energy: -92.618459 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -405.303811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.754839 (E_RNA) where: Base-Base interactions energy: -308.002 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.808 local terms energy: -105.266548 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -313.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089529 (E_RNA) where: Base-Base interactions energy: -232.860 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.225 local terms energy: -98.004959 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 17.278 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -360.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239298 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.249 local terms energy: -108.176260 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -510.072898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.072898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719958 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.283 local terms energy: -131.260526 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -426.752498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.752498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.014762 (E_RNA) where: Base-Base interactions energy: -308.036 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.465 local terms energy: -126.514347 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -388.697916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349871 (E_RNA) where: Base-Base interactions energy: -283.713 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.458 local terms energy: -117.178635 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 12.652 (S_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: 4 Temperature: 1.050000 Total energy: -403.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.763051 (E_RNA) where: Base-Base interactions energy: -288.741 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.143 local terms energy: -124.897816 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -399.993666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.687052 (E_RNA) where: Base-Base interactions energy: -297.714 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.228 local terms energy: -109.364065 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -380.282956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.282956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253510 (E_RNA) where: Base-Base interactions energy: -278.467 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.161 local terms energy: -105.625421 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -399.789182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.789182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772541 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -110.291 Base-Backbone interact. energy: 0.188 local terms energy: -111.376053 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -447.827777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.712445 (E_RNA) where: Base-Base interactions energy: -334.311 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.283 local terms energy: -115.783090 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -410.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.428429 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.894 local terms energy: -111.791650 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 13.131 (S_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: 4 Temperature: 1.350000 Total energy: -408.383948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.383948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.584562 (E_RNA) where: Base-Base interactions energy: -283.202 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.147 local terms energy: -134.235502 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 9.201 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -524.402797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.402797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362921 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.978 local terms energy: -136.728196 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.376986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.236022 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.301 local terms energy: -118.994579 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 5.859 (S_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: 5 Temperature: 1.000000 Total energy: -411.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.113837 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -102.383 Base-Backbone interact. energy: -2.292 local terms energy: -110.052123 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -427.127163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820089 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.350 local terms energy: -103.255733 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.547370 (E_RNA) where: Base-Base interactions energy: -292.988 where: short stacking energy: -100.751 Base-Backbone interact. energy: 1.755 local terms energy: -126.314330 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -24.829 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -397.988251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.912334 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.559 local terms energy: -111.905340 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 12.924 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -392.212337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.530290 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.136 local terms energy: -122.621216 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -458.840652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.840652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537747 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -132.687 Base-Backbone interact. energy: 0.750 local terms energy: -97.370685 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -413.727889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.727889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072249 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.194 local terms energy: -106.911558 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -424.839655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.839655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.247876 (E_RNA) where: Base-Base interactions energy: -325.706 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.317 local terms energy: -112.839656 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -522.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513608 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -137.723 Base-Backbone interact. energy: 0.707 local terms energy: -137.705252 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -447.955477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541956 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.219 local terms energy: -115.818332 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -439.372315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.372315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833509 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -117.558 Base-Backbone interact. energy: -1.704 local terms energy: -117.895610 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -403.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.499655 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -104.038 Base-Backbone interact. energy: 0.560 local terms energy: -106.086829 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -423.904256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.904256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.460652 (E_RNA) where: Base-Base interactions energy: -317.397 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.577 local terms energy: -113.486552 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 7.556 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -419.169204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.169204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.368128 (E_RNA) where: Base-Base interactions energy: -317.213 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.012 local terms energy: -108.143327 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -454.503362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.831863 (E_RNA) where: Base-Base interactions energy: -332.733 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.024 local terms energy: -127.074607 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -412.528847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.528847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.113230 (E_RNA) where: Base-Base interactions energy: -289.487 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.153 local terms energy: -129.473253 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -492.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772375 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.725 local terms energy: -123.715853 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -424.676808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.676808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.807092 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -123.198 Base-Backbone interact. energy: -1.265 local terms energy: -115.669315 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -523.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209760 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.179 local terms energy: -143.987419 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -455.196003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.196003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888977 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -124.785 Base-Backbone interact. energy: -1.134 local terms energy: -120.249250 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -449.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257199 (E_RNA) where: Base-Base interactions energy: -336.386 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.355 local terms energy: -117.516846 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -443.809350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.809350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252955 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -122.571 Base-Backbone interact. energy: 1.499 local terms energy: -133.048027 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 11.444 (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: 7 Temperature: 1.100000 Total energy: -433.568307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.568307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.581068 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.165 local terms energy: -111.327653 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -488.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737534 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.047 local terms energy: -129.873504 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -431.118084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.118084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.251508 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -113.245 Base-Backbone interact. energy: 0.713 local terms energy: -115.585369 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -528.593018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.327506 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.077 local terms energy: -138.495426 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -400.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591076 (E_RNA) where: Base-Base interactions energy: -283.941 where: short stacking energy: -104.815 Base-Backbone interact. energy: 1.194 local terms energy: -127.843730 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. 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: -429.084300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.084300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.249144 (E_RNA) where: Base-Base interactions energy: -319.326 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.990 local terms energy: -121.932500 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 13.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.434044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.969657 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.082 local terms energy: -128.756853 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -459.448650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.448650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574261 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.472 local terms energy: -117.447133 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -27.250 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: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -460.204089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.204089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.365918 (E_RNA) where: Base-Base interactions energy: -329.477 where: short stacking energy: -131.895 Base-Backbone interact. energy: -1.420 local terms energy: -141.468691 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -454.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.369431 (E_RNA) where: Base-Base interactions energy: -337.130 where: short stacking energy: -129.275 Base-Backbone interact. energy: 1.364 local terms energy: -129.603585 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -485.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775115 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.260 local terms energy: -125.283997 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 1.754 (S_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: 8 Temperature: 1.150000 Total energy: -423.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.334174 (E_RNA) where: Base-Base interactions energy: -315.774 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.413 local terms energy: -110.147072 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -553.384250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607256 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.074 local terms energy: -150.421236 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -422.904636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.641001 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.012 local terms energy: -107.853180 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -404.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079226 (E_RNA) where: Base-Base interactions energy: -302.088 where: short stacking energy: -111.668 Base-Backbone interact. energy: 0.861 local terms energy: -121.851997 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -390.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024724 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.279 local terms energy: -120.762797 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -526.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.377049 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.011 local terms energy: -140.995312 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -34.059 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: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -454.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469579 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.105 local terms energy: -120.042505 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.419345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.419345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.047067 (E_RNA) where: Base-Base interactions energy: -353.128 where: short stacking energy: -135.798 Base-Backbone interact. energy: -1.142 local terms energy: -125.777011 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 7.628 (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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -501.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653856 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.670 local terms energy: -143.783854 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 4.834 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -467.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944031 (E_RNA) where: Base-Base interactions energy: -344.923 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.307 local terms energy: -130.714176 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -547.440721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801689 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.469 local terms energy: -137.730089 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -424.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936274 (E_RNA) where: Base-Base interactions energy: -322.089 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.070 local terms energy: -105.092015 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -430.676641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.676641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.194687 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -116.272 Base-Backbone interact. energy: 2.054 local terms energy: -107.056284 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -428.912235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.912235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.212366 (E_RNA) where: Base-Base interactions energy: -315.277 where: short stacking energy: -109.332 Base-Backbone interact. energy: 2.094 local terms energy: -128.045686 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -393.330742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.330742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.668963 (E_RNA) where: Base-Base interactions energy: -283.504 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.491 local terms energy: -116.674198 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 7.338 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.439704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.974718 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -139.428 Base-Backbone interact. energy: 0.213 local terms energy: -144.755862 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -456.490033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.490033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.224983 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.647 local terms energy: -124.605659 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 5.735 (S_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: 10 Temperature: 1.000000 Total energy: -522.882422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668946 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.070 local terms energy: -140.638785 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 2.787 (S_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: 10 Temperature: 1.050000 Total energy: -462.399071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.399071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646007 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -129.190 Base-Backbone interact. energy: -1.801 local terms energy: -104.763912 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -2.780 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -554.445274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950125 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.401 local terms energy: -148.337467 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -43.604 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.480369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.423662 (E_RNA) where: Base-Base interactions energy: -329.337 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.273 local terms energy: -123.813962 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -440.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.369474 (E_RNA) where: Base-Base interactions energy: -316.334 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.099 local terms energy: -129.935863 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -28.119 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -435.916992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.916992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.820632 (E_RNA) where: Base-Base interactions energy: -317.734 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.211 local terms energy: -120.875941 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 2.904 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.158725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.158725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.061989 (E_RNA) where: Base-Base interactions energy: -328.805 where: short stacking energy: -129.346 Base-Backbone interact. energy: 2.988 local terms energy: -119.245144 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 11.903 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -420.494707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.494707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.992499 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -127.662 Base-Backbone interact. energy: 5.522 local terms energy: -106.395585 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -30.300 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -536.423655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142257 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.002 local terms energy: -139.704591 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -553.271774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874177 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.080 local terms energy: -150.318071 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -446.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.850443 (E_RNA) where: Base-Base interactions energy: -343.018 where: short stacking energy: -124.330 Base-Backbone interact. energy: -1.395 local terms energy: -108.437317 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -567.791661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138172 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.069 local terms energy: -156.531790 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -46.600 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -459.726349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.726349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.024307 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -123.702 Base-Backbone interact. energy: 0.050 local terms energy: -119.706760 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 5.298 (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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -453.355504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577848 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.417 local terms energy: -123.905577 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -30.349 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.329664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.329664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.901679 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -122.304 Base-Backbone interact. energy: 0.124 local terms energy: -127.156737 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -439.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.911751 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.929 local terms energy: -138.000266 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -419.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.175882 (E_RNA) where: Base-Base interactions energy: -309.931 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.148 local terms energy: -113.097276 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 3.253 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -400.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.309548 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.024 local terms energy: -118.477805 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -559.277982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822946 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.042 local terms energy: -155.625785 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.865 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -534.633646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.041560 (E_RNA) where: Base-Base interactions energy: -404.455 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.053 local terms energy: -131.638906 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -568.986636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081448 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.003 local terms energy: -151.794542 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -46.402 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -447.493311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984297 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.771 local terms energy: -118.794825 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 12.491 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -458.963065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.963065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.019412 (E_RNA) where: Base-Base interactions energy: -335.316 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.567 local terms energy: -130.136038 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 7.056 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -484.928871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438024 (E_RNA) where: Base-Base interactions energy: -357.195 where: short stacking energy: -126.020 Base-Backbone interact. energy: -1.596 local terms energy: -129.646666 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -467.910401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635294 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -137.134 Base-Backbone interact. energy: -1.696 local terms energy: -114.433924 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -439.724387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.724387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.272313 (E_RNA) where: Base-Base interactions energy: -323.992 where: short stacking energy: -123.518 Base-Backbone interact. energy: 0.737 local terms energy: -127.016973 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -415.158924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.000579 (E_RNA) where: Base-Base interactions energy: -316.499 where: short stacking energy: -121.655 Base-Backbone interact. energy: -0.202 local terms energy: -105.299483 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 6.842 (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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -442.477425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.477425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.658561 (E_RNA) where: Base-Base interactions energy: -328.407 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.831 local terms energy: -118.419983 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -562.553002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325523 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -157.540 Base-Backbone interact. energy: 0.328 local terms energy: -151.638329 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -584.591153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990371 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.041141 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -514.939250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.939250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783493 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.031 local terms energy: -127.581140 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -484.280845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473210 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -125.444 Base-Backbone interact. energy: 0.134 local terms energy: -134.029716 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 4.192 (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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -445.944718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.944718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.276597 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -116.662 Base-Backbone interact. energy: -1.046 local terms energy: -126.730820 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -501.874660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908912 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.418 local terms energy: -131.786723 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -468.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995905 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.102 local terms energy: -119.794984 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -442.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.047245 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.012 local terms energy: -112.044021 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -430.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.259257 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.656 local terms energy: -127.958417 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 6.249 (S_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: 13 Temperature: 1.350000 Total energy: -426.634673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.634673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233494 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.175 local terms energy: -112.660395 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -594.836025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023723 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.001 local terms energy: -164.629730 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -557.845641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322898 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.095 local terms energy: -156.091774 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.949 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -524.968505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.813137 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.223 local terms energy: -136.749678 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -32.639 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -490.259503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487738 (E_RNA) where: Base-Base interactions energy: -361.484 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.698 local terms energy: -131.305922 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -28.442 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.496015 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.572 local terms energy: -135.372115 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 6.072 (S_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: 14 Temperature: 1.150000 Total energy: -443.807928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.306228 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.421 local terms energy: -119.183876 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -31.247 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: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -466.102366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.102366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202843 (E_RNA) where: Base-Base interactions energy: -335.368 where: short stacking energy: -128.304 Base-Backbone interact. energy: 0.746 local terms energy: -136.580985 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -454.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.176451 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -131.591 Base-Backbone interact. energy: 1.900 local terms energy: -119.001275 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -437.031989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389062 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.219 local terms energy: -120.889272 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -408.804460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.804460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.010739 (E_RNA) where: Base-Base interactions energy: -300.755 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.103 local terms energy: -116.153508 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -600.690852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178216 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.575 local terms energy: -166.451509 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -549.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900241 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.152 local terms energy: -155.190675 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 1.991 (S_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: 15 Temperature: 1.000000 Total energy: -524.164538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445986 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -140.190 Base-Backbone interact. energy: 0.114 local terms energy: -139.394523 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -38.272 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -501.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303578 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.383 local terms energy: -132.629963 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.030996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.030996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.394175 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -124.901 Base-Backbone interact. energy: -1.089 local terms energy: -122.081165 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -464.923300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.564017 (E_RNA) where: Base-Base interactions energy: -334.992 where: short stacking energy: -117.346 Base-Backbone interact. energy: 0.117 local terms energy: -133.689958 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -28.580 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -437.478320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.478320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.731111 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.804 local terms energy: -112.691617 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 7.253 (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: 15 Temperature: 1.250000 Total energy: -424.576501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.576501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215862 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -117.576 Base-Backbone interact. energy: 0.821 local terms energy: -115.131888 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 13.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -449.288541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.205054 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.107 local terms energy: -124.450278 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -401.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147504 (E_RNA) where: Base-Base interactions energy: -291.858 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.535 local terms energy: -121.754293 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -597.764149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956160 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.241 local terms energy: -160.851468 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -552.306792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001165 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.400 local terms energy: -147.981127 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -514.017210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.017210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651629 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.670 local terms energy: -138.208603 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 3.634 (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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -510.167628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475433 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.386 local terms energy: -135.062749 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -468.735668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.735668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.235435 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -133.454 Base-Backbone interact. energy: -3.479 local terms energy: -117.691330 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -468.106975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553102 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.010 local terms energy: -119.257731 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -28.080 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -462.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.220460 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -125.889 Base-Backbone interact. energy: -1.463 local terms energy: -124.194412 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 10.094 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -488.172302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270677 (E_RNA) where: Base-Base interactions energy: -359.514 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.107 local terms energy: -131.649696 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -442.956396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.956396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.534895 (E_RNA) where: Base-Base interactions energy: -337.133 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.921 local terms energy: -110.089181 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -402.121127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.121127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.474024 (E_RNA) where: Base-Base interactions energy: -297.822 where: short stacking energy: -113.000 Base-Backbone interact. energy: 1.461 local terms energy: -116.113210 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -603.144599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607400 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.001 local terms energy: -161.865183 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -560.207923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653867 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.541 local terms energy: -156.658780 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -493.211744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.211744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460441 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -128.266 Base-Backbone interact. energy: -1.063 local terms energy: -138.104565 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.767743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295997 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -137.427 Base-Backbone interact. energy: 1.437 local terms energy: -123.465568 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -490.034423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402166 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.078 local terms energy: -123.498293 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.113820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.524083 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.033 local terms energy: -127.495083 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 5.410 (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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -475.160597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283921 (E_RNA) where: Base-Base interactions energy: -350.701 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.507 local terms energy: -129.075542 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 5.123 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -477.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.185557 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -124.430 Base-Backbone interact. energy: 0.138 local terms energy: -122.915637 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -35.684 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -498.163020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684309 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.038 local terms energy: -119.287704 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -40.615 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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -415.699541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.699541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.837993 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -121.431 Base-Backbone interact. energy: 2.992 local terms energy: -132.252116 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 14.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -603.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.888770 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.042 local terms energy: -165.205672 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -555.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580053 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.019 local terms energy: -159.320728 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.725 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -519.575882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449226 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -140.056 Base-Backbone interact. energy: -2.263 local terms energy: -138.434213 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.873 (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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -504.555598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288948 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.045 local terms energy: -130.337134 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.296 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -494.728608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.728608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464390 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -137.828 Base-Backbone interact. energy: 1.977 local terms energy: -125.469436 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.738479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061113 (E_RNA) where: Base-Base interactions energy: -340.991 where: short stacking energy: -128.203 Base-Backbone interact. energy: 1.556 local terms energy: -128.626143 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -489.386108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.825163 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.392 local terms energy: -127.385048 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.747 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -473.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182695 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.529 local terms energy: -122.073875 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -491.590101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048571 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.168 local terms energy: -135.844985 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -391.381711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.697301 (E_RNA) where: Base-Base interactions energy: -287.257 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.373 local terms energy: -115.067254 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -607.473924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.473924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887619 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.003 local terms energy: -168.628021 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.205 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -601.367394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596849 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.003 local terms energy: -163.396528 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -502.913539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.913539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652427 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.727 local terms energy: -139.017750 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -517.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469460 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.699 local terms energy: -131.191567 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -491.288193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.288193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771026 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.296 local terms energy: -134.043034 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -498.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796006 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -136.395 Base-Backbone interact. energy: 0.226 local terms energy: -137.105133 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -446.562247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.828798 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -122.417 Base-Backbone interact. energy: -1.331 local terms energy: -118.804849 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -32.412 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -506.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.436516 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -137.231 Base-Backbone interact. energy: -0.312 local terms energy: -131.992289 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -500.109339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.109339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.030257 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -134.261 Base-Backbone interact. energy: -1.162 local terms energy: -139.441037 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -408.025794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.025794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.816454 (E_RNA) where: Base-Base interactions energy: -293.623 where: short stacking energy: -109.550 Base-Backbone interact. energy: 0.466 local terms energy: -124.659203 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -602.998988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020892 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.000 local terms energy: -168.691472 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -606.868731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028804 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.248 local terms energy: -165.310770 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -522.850224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463686 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.244 local terms energy: -122.652331 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -33.362 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -495.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265459 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -142.976 Base-Backbone interact. energy: 2.225 local terms energy: -143.300821 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -518.604367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280125 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -134.625 Base-Backbone interact. energy: -0.267 local terms energy: -137.639078 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.654 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -475.406410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.406410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956020 (E_RNA) where: Base-Base interactions energy: -358.564 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.178 local terms energy: -122.214327 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -522.232912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566027 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.092 local terms energy: -136.135150 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -450.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.995360 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -114.301 Base-Backbone interact. energy: 0.411 local terms energy: -125.481867 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -491.738843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873626 (E_RNA) where: Base-Base interactions energy: -366.717 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.544 local terms energy: -128.612620 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -422.796116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.796116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129418 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.271 local terms energy: -131.931773 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -599.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738121 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.005 local terms energy: -158.523705 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -598.583672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706900 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.239 local terms energy: -155.899846 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.395 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.189640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169266 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -138.337 Base-Backbone interact. energy: 0.174 local terms energy: -131.610293 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.169 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -528.894392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119471 (E_RNA) where: Base-Base interactions energy: -392.944 where: short stacking energy: -142.576 Base-Backbone interact. energy: 0.309 local terms energy: -137.484514 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -510.763694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524707 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.440 local terms energy: -130.353292 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -558.859625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130283 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.243 local terms energy: -145.242013 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -462.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.770989 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.588 local terms energy: -127.699801 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -492.705574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.705574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358975 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.952 local terms energy: -134.034283 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -430.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.076246 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.839 local terms energy: -113.281916 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.359 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -409.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.784971 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.154 local terms energy: -123.641019 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 16.671 (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: 22 Temperature: 0.900000 Total energy: -606.751899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921924 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.157 local terms energy: -161.842520 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -593.718667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976477 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.285 local terms energy: -165.146530 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.640 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -534.531103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.531103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.047020 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.083 local terms energy: -142.347499 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -522.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385939 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -139.508 Base-Backbone interact. energy: 2.824 local terms energy: -139.422330 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -559.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711789 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.288 local terms energy: -133.288406 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.330 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -487.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.318021 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -133.727 Base-Backbone interact. energy: -2.876 local terms energy: -124.730399 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 6.618 (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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -478.812119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.812119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.152352 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -134.276 Base-Backbone interact. energy: -1.390 local terms energy: -118.209276 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -466.287387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.287387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124513 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.205 local terms energy: -119.582257 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -32.720 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -426.432657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.432657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740936 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -124.257 Base-Backbone interact. energy: 1.486 local terms energy: -112.076548 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 8.308 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -427.156559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.796994 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.514 local terms energy: -118.269558 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -611.536701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636204 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.000 local terms energy: -171.856475 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -588.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317114 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.054 local terms energy: -166.466044 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -552.123673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608080 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.424 local terms energy: -155.226730 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -568.624492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863349 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.036 local terms energy: -151.960177 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.605972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.281137 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.077 local terms energy: -117.237024 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -483.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787270 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.698 local terms energy: -130.663169 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 6.913 (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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -493.213890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.213890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960573 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -138.350 Base-Backbone interact. energy: -1.081 local terms energy: -125.578933 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -434.904385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.904385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.383255 (E_RNA) where: Base-Base interactions energy: -336.383 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.811 local terms energy: -102.189060 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -467.375839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.375839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662814 (E_RNA) where: Base-Base interactions energy: -356.350 where: short stacking energy: -128.024 Base-Backbone interact. energy: 0.574 local terms energy: -115.886123 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -429.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510812 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.508 local terms energy: -105.665512 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 10.925 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -603.380062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709575 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.289 local terms energy: -164.535937 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -596.407324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464624 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.002 local terms energy: -154.358387 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -571.800758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904149 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.157 local terms energy: -157.732073 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.942470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882988 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -144.551 Base-Backbone interact. energy: 1.962 local terms energy: -142.797197 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.379 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -486.928057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.928057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.365279 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.463 local terms energy: -133.716568 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 5.437 (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: 24 Temperature: 1.150000 Total energy: -496.057456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521725 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.217 local terms energy: -127.770960 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -489.768937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.768937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715645 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.912 local terms energy: -123.386572 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.088 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -447.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556691 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -118.920 Base-Backbone interact. energy: -1.218 local terms energy: -114.433860 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -477.496260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.496260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.803493 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.043 local terms energy: -127.963763 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -37.380 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -452.891161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460249 (E_RNA) where: Base-Base interactions energy: -332.153 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.328 local terms energy: -123.979959 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -600.498789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856864 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.007 local terms energy: -161.097559 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -573.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378683 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.559 local terms energy: -153.769493 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -585.166147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374402 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.002 local terms energy: -165.405267 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -545.362793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742405 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.091 local terms energy: -147.660344 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -36.762 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -484.959305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.996013 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.217 local terms energy: -128.715066 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -32.290 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -510.107192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461295 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -136.277 Base-Backbone interact. energy: -1.223 local terms energy: -127.993144 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.795 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -499.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099443 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.365 local terms energy: -127.218819 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -488.251389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.251389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.514772 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.971 local terms energy: -132.338580 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -417.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.367639 (E_RNA) where: Base-Base interactions energy: -321.656 where: short stacking energy: -117.555 Base-Backbone interact. energy: 4.614 local terms energy: -108.326004 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -453.095645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255784 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.024 local terms energy: -125.222657 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -29.305 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.146953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404374 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.010 local terms energy: -167.158216 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.679 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -571.988175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107210 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.010 local terms energy: -153.760252 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -580.859605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277459 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.243 local terms energy: -158.630198 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -532.464196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080019 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.346 local terms energy: -138.360678 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.254 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -516.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.163308 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -151.008 Base-Backbone interact. energy: 3.701 local terms energy: -134.746516 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.497216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.631395 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -129.644 Base-Backbone interact. energy: -1.199 local terms energy: -124.903264 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 9.134 (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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -502.381956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.381956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.338985 (E_RNA) where: Base-Base interactions energy: -373.186 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.636 local terms energy: -131.516853 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.957 (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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -480.538401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704931 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.648 local terms energy: -130.618950 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -456.708963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.708963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078736 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.009 local terms energy: -111.870472 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -429.320340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.732946 (E_RNA) where: Base-Base interactions energy: -316.638 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.562 local terms energy: -118.533124 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -595.677706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881069 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.240 local terms energy: -159.794277 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -591.536773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574990 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -160.306568 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -573.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610428 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.001 local terms energy: -158.010906 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -511.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154850 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -141.248 Base-Backbone interact. energy: 0.087 local terms energy: -137.163931 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -525.085840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798633 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.015 local terms energy: -138.563906 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.679 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -510.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073395 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -143.620 Base-Backbone interact. energy: 1.233 local terms energy: -121.107501 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -38.737 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: 27 Temperature: 1.200000 Total energy: -471.798568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.327086 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -129.918 Base-Backbone interact. energy: 4.333 local terms energy: -119.786211 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -493.055662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484778 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -135.166 Base-Backbone interact. energy: 1.315 local terms energy: -126.108359 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -34.629 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -483.495010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550137 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -122.963 Base-Backbone interact. energy: -0.609 local terms energy: -143.792471 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 7.055 (S_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: 27 Temperature: 1.350000 Total energy: -437.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.645969 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -133.461 Base-Backbone interact. energy: -1.893 local terms energy: -110.396100 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -593.158602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370076 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.006 local terms energy: -159.353723 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -591.557331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791996 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.013 local terms energy: -156.215964 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -570.774825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929917 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.010 local terms energy: -144.347199 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -515.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998857 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.854 local terms energy: -133.871446 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -531.651823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897782 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -140.051 Base-Backbone interact. energy: 1.675 local terms energy: -147.866652 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -511.407314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.407314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626355 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.425 local terms energy: -117.643217 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -35.792 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -481.216961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.216961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.042875 (E_RNA) where: Base-Base interactions energy: -353.401 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.890 local terms energy: -130.752307 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -448.698897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349415 (E_RNA) where: Base-Base interactions energy: -332.098 where: short stacking energy: -124.527 Base-Backbone interact. energy: -1.518 local terms energy: -127.733488 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -491.123928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436907 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.773 local terms energy: -133.814562 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -434.644320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.644320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.372738 (E_RNA) where: Base-Base interactions energy: -319.754 where: short stacking energy: -112.939 Base-Backbone interact. energy: 2.217 local terms energy: -124.835760 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 7.728 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -602.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930572 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.006 local terms energy: -166.142236 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -575.818602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537955 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.293 local terms energy: -157.315068 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -583.808121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965297 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.003 local terms energy: -153.435721 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -542.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449510 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -139.537 Base-Backbone interact. energy: 0.169 local terms energy: -142.968673 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -496.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508451 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.504 local terms energy: -131.441512 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -514.870324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637739 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -144.600 Base-Backbone interact. energy: 1.994 local terms energy: -135.613181 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -35.685 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -505.832594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919972 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -126.541 Base-Backbone interact. energy: 0.130 local terms energy: -142.547379 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 2.087 (S_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: 29 Temperature: 1.250000 Total energy: -484.071545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.166106 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -135.398 Base-Backbone interact. energy: -0.756 local terms energy: -130.944498 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -446.086393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.086393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.573470 (E_RNA) where: Base-Base interactions energy: -320.650 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.737 local terms energy: -134.186816 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -441.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692224 (E_RNA) where: Base-Base interactions energy: -331.184 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.110 local terms energy: -113.397381 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.939994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058791 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -164.147 Base-Backbone interact. energy: 0.317 local terms energy: -167.224839 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -583.248971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341460 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.280 local terms energy: -155.488805 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.908240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210375 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.008 local terms energy: -158.087046 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -51.336 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -537.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364792 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -145.526 Base-Backbone interact. energy: 3.384 local terms energy: -146.375320 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -511.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223879 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -147.930 Base-Backbone interact. energy: 6.722 local terms energy: -141.881341 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.510510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584650 (E_RNA) where: Base-Base interactions energy: -367.946 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.144 local terms energy: -140.494594 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.484365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.484365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.513474 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -137.304 Base-Backbone interact. energy: 1.991 local terms energy: -135.370024 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -480.841468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798233 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.686 local terms energy: -115.031041 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -463.744792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.744792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.923917 (E_RNA) where: Base-Base interactions energy: -344.210 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.288 local terms energy: -123.425680 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -444.444317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.444317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635749 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.568 local terms energy: -131.528570 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 7.191 (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: 31 Temperature: 0.900000 Total energy: -612.185363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216771 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.001 local terms energy: -179.395013 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591910 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -161.837171 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -572.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422115 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.438693 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -548.114889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440374 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -143.781 Base-Backbone interact. energy: -1.503 local terms energy: -149.473573 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -517.026035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287059 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.442 local terms energy: -136.949483 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -504.748450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.472237 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -136.506 Base-Backbone interact. energy: 0.139 local terms energy: -140.043262 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -486.280691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357400 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.129 local terms energy: -119.828474 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 2.077 (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: 31 Temperature: 1.250000 Total energy: -486.506217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.506217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900838 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -137.875 Base-Backbone interact. energy: 1.161 local terms energy: -118.098018 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.077 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -446.268270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.268270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136319 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -128.505 Base-Backbone interact. energy: 0.075 local terms energy: -117.441318 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -32.537 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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -441.658666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.658666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803675 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.481 local terms energy: -139.698047 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -599.527199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.708387 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -167.355526 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.216 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -597.136403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749461 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.045 local terms energy: -154.045379 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.954 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.168560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442659 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.000 local terms energy: -157.729623 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -542.687093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356846 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -155.594 Base-Backbone interact. energy: 2.537 local terms energy: -146.749468 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -522.370247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404385 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -142.364 Base-Backbone interact. energy: 3.467 local terms energy: -133.138992 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -33.984 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.242324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999251 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -142.406 Base-Backbone interact. energy: -1.202 local terms energy: -134.265546 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -39.988 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -505.429066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.429066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.692231 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.729 local terms energy: -139.672222 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -474.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.933717 (E_RNA) where: Base-Base interactions energy: -349.044 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.161 local terms energy: -129.728985 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -445.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.169015 (E_RNA) where: Base-Base interactions energy: -339.808 where: short stacking energy: -124.696 Base-Backbone interact. energy: -1.238 local terms energy: -114.123008 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -432.513631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.513631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.630991 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.645 local terms energy: -112.822371 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -602.774129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845918 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.000 local terms energy: -166.220214 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -598.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737180 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -163.876468 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -584.523370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683564 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -154.913191 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -541.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062304 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.858 local terms energy: -151.856691 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.923 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -507.858840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070338 (E_RNA) where: Base-Base interactions energy: -383.425 where: short stacking energy: -134.927 Base-Backbone interact. energy: 0.804 local terms energy: -126.449837 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -32.948 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -493.009781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.045366 (E_RNA) where: Base-Base interactions energy: -370.098 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.815 local terms energy: -129.131385 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 7.036 (S_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: -500.173520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152519 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.306 local terms energy: -129.275758 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -478.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611742 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.234 local terms energy: -119.205505 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -459.778568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.778568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.737320 (E_RNA) where: Base-Base interactions energy: -345.453 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.624 local terms energy: -119.659951 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -437.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799400 (E_RNA) where: Base-Base interactions energy: -324.716 where: short stacking energy: -114.557 Base-Backbone interact. energy: 1.099 local terms energy: -116.182599 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -598.636124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.636124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014084 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.000 local terms energy: -169.807301 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -589.060351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412556 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.161 local terms energy: -161.984443 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -583.474923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638512 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.000 local terms energy: -156.974927 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -532.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877911 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.383 local terms energy: -144.004439 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -41.698 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -505.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244032 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.211 local terms energy: -122.636439 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -32.373 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -497.322745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805491 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.816 local terms energy: -125.835341 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.450 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -484.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854864 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -129.783 Base-Backbone interact. energy: 1.093 local terms energy: -124.347241 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 3.136 (S_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: 34 Temperature: 1.250000 Total energy: -508.083531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.321441 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -143.194 Base-Backbone interact. energy: 4.862 local terms energy: -131.944137 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -443.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.642785 (E_RNA) where: Base-Base interactions energy: -328.606 where: short stacking energy: -122.248 Base-Backbone interact. energy: -1.284 local terms energy: -120.752105 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -424.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.775206 (E_RNA) where: Base-Base interactions energy: -326.732 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.606 local terms energy: -100.436890 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603734 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -164.595 Base-Backbone interact. energy: 1.503 local terms energy: -173.022009 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -592.370789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525593 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.001 local terms energy: -152.976371 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.113664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169388 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.000 local terms energy: -158.000836 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -47.063 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -515.677559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.677559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.750204 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.297 local terms energy: -139.818172 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -520.861184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.861184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518477 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.501 local terms energy: -130.093834 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -500.610434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400765 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -132.739 Base-Backbone interact. energy: 1.913 local terms energy: -144.636897 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 6.790 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -505.283838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132640 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.754 local terms energy: -142.585733 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -452.417369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.417369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770597 (E_RNA) where: Base-Base interactions energy: -334.017 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.803 local terms energy: -126.950767 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -491.811064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.811064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659640 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.716 local terms energy: -119.412427 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.405 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -410.268265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.268265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.317329 (E_RNA) where: Base-Base interactions energy: -296.648 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.341 local terms energy: -118.328610 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -597.043728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304236 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.238 local terms energy: -159.445614 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478773 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.016 local terms energy: -160.908915 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -585.410991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710059 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.000 local terms energy: -154.245457 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.139 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689887 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -138.273 Base-Backbone interact. energy: 1.127 local terms energy: -136.458568 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -34.931 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -529.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514972 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.146 local terms energy: -132.982486 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.100 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -493.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780294 (E_RNA) where: Base-Base interactions energy: -361.045 where: short stacking energy: -134.815 Base-Backbone interact. energy: 2.008 local terms energy: -135.742731 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.352 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -473.611797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.473621 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -131.514 Base-Backbone interact. energy: 0.134 local terms energy: -121.816127 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 6.862 (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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -487.915344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.915344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755585 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -136.037 Base-Backbone interact. energy: -1.060 local terms energy: -132.605042 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -503.506834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.506834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745733 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.726 local terms energy: -128.910223 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -434.351490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.351490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099541 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.106 local terms energy: -108.686113 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -612.006420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.366163 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.004 local terms energy: -168.658778 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -586.714282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922406 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.004 local terms energy: -155.532051 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -579.939111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161426 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.044 local terms energy: -153.808621 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -550.365869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586916 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -148.001 Base-Backbone interact. energy: 0.062 local terms energy: -140.866463 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -514.390153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.390153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281729 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.079 local terms energy: -138.300262 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -38.800 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -481.452954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.452954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352742 (E_RNA) where: Base-Base interactions energy: -356.667 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.453 local terms energy: -127.232892 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 2.900 (S_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: 37 Temperature: 1.200000 Total energy: -501.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.400288 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.278 local terms energy: -137.614756 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -485.628501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174690 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -142.094 Base-Backbone interact. energy: 4.556 local terms energy: -125.773224 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -492.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.384726 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -126.758 Base-Backbone interact. energy: 2.988 local terms energy: -130.829910 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -35.101 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: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -427.979246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.979246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757479 (E_RNA) where: Base-Base interactions energy: -309.279 where: short stacking energy: -121.739 Base-Backbone interact. energy: 1.259 local terms energy: -128.736893 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -608.844142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320199 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.253 local terms energy: -170.210061 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -592.091205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164425 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.001 local terms energy: -158.367888 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.745 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.942811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404492 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.343 local terms energy: -145.711313 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -561.446999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605716 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.001 local terms energy: -142.645397 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -47.282 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -513.508544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.508544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038146 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -135.762 Base-Backbone interact. energy: 0.843 local terms energy: -135.694453 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -475.812008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617803 (E_RNA) where: Base-Base interactions energy: -351.491 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.442 local terms energy: -130.684606 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -500.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.314911 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -135.750 Base-Backbone interact. energy: 1.408 local terms energy: -131.720010 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -480.319910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.319910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.684239 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.652 local terms energy: -125.631106 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -473.663521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807996 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.175 local terms energy: -124.925660 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -411.830486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.442818 (E_RNA) where: Base-Base interactions energy: -309.101 where: short stacking energy: -104.616 Base-Backbone interact. energy: 2.595 local terms energy: -107.937007 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.256112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428433 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.001 local terms energy: -157.842257 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -591.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625136 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.002 local terms energy: -158.228906 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.942226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.942226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024988 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -151.201 Base-Backbone interact. energy: 2.076 local terms energy: -143.463523 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -531.846411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534546 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -145.443 Base-Backbone interact. energy: 0.866 local terms energy: -143.197868 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -40.665 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -586.240798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529841 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.575 local terms energy: -152.713494 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -52.674 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -513.769183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042022 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -136.582 Base-Backbone interact. energy: 0.219 local terms energy: -137.324245 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -481.984799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.984799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.636201 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.993 local terms energy: -136.826901 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 5.651 (S_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: 39 Temperature: 1.250000 Total energy: -499.342825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095932 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.177 local terms energy: -138.969621 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -477.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.396069 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.736 local terms energy: -127.828534 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -406.371281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.371281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.029275 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -117.933 Base-Backbone interact. energy: 7.820 local terms energy: -109.553505 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790395 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.156 local terms energy: -162.609312 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -587.559880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907188 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.291 local terms energy: -156.163839 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -553.406026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847582 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.895 local terms energy: -146.057199 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.356 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -526.355265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690059 (E_RNA) where: Base-Base interactions energy: -391.688 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.088 local terms energy: -138.914345 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -577.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606502 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.001 local terms energy: -152.620904 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.217 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -512.311917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.030073 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.378 local terms energy: -134.289719 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.974 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -512.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379809 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -138.241 Base-Backbone interact. energy: -1.074 local terms energy: -135.795425 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032099 (E_RNA) where: Base-Base interactions energy: -335.821 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.664 local terms energy: -123.546495 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -469.444855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.444855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.261860 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.999 local terms energy: -113.655340 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -430.968868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.968868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234383 (E_RNA) where: Base-Base interactions energy: -324.039 where: short stacking energy: -121.601 Base-Backbone interact. energy: 0.036 local terms energy: -111.231438 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -604.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347883 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.280 local terms energy: -169.705605 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -567.701845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501659 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -146.541 Base-Backbone interact. energy: 1.270 local terms energy: -157.140254 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.002 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -583.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746363 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.260 local terms energy: -156.223240 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -586.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611486 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.041 local terms energy: -158.462773 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.685 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -528.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996172 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -142.219 Base-Backbone interact. energy: 0.237 local terms energy: -148.745974 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.103767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717092 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -144.873 Base-Backbone interact. energy: 1.278 local terms energy: -142.617833 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -502.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302927 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -129.625 Base-Backbone interact. energy: -1.728 local terms energy: -138.084359 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.309 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -481.071112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.071112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.597299 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.991 local terms energy: -126.549513 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -453.838765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.838765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.670764 (E_RNA) where: Base-Base interactions energy: -334.143 where: short stacking energy: -126.903 Base-Backbone interact. energy: -1.464 local terms energy: -124.063742 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 5.832 (S_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: 41 Temperature: 1.350000 Total energy: -449.094464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.168406 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.011 local terms energy: -116.462718 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -578.458339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108776 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -156.478 Base-Backbone interact. energy: 0.205 local terms energy: -149.166423 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -605.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964202 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.000 local terms energy: -165.596023 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -596.823228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179630 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.502450 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -579.145721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379834 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.003 local terms energy: -157.040941 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -527.282254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524893 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -149.519 Base-Backbone interact. energy: 3.416 local terms energy: -132.851820 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.727073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152362 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.146 local terms energy: -134.587352 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.509 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -499.272984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726764 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.657 local terms energy: -131.965377 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -469.909792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.909792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968274 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.324 local terms energy: -126.429192 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -454.037584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.037584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142042 (E_RNA) where: Base-Base interactions energy: -340.136 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.005 local terms energy: -119.000569 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -439.739564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.485044 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.466 local terms energy: -112.998159 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -571.441379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948296 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.783 local terms energy: -154.097621 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -40.241 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -599.523963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574626 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.013 local terms energy: -163.746553 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.780 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -583.253486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385628 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -149.585766 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.839064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184050 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.126 local terms energy: -152.236476 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.465 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -529.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150319 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -145.926 Base-Backbone interact. energy: 6.125 local terms energy: -142.694575 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -38.860 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -497.091908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760787 (E_RNA) where: Base-Base interactions energy: -363.715 where: short stacking energy: -128.093 Base-Backbone interact. energy: 0.312 local terms energy: -135.358007 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -34.471 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.801042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.801042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820008 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.852 local terms energy: -128.050864 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -484.148942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553977 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -135.564 Base-Backbone interact. energy: -2.615 local terms energy: -121.189918 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -463.421409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.421409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546389 (E_RNA) where: Base-Base interactions energy: -341.201 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.193 local terms energy: -127.152002 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -440.631801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.631801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094421 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -124.494 Base-Backbone interact. energy: 0.936 local terms energy: -117.597848 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 8.463 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.446496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665494 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.005 local terms energy: -168.041843 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.536 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -563.666385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265675 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -149.342 Base-Backbone interact. energy: 0.193 local terms energy: -147.325631 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -38.160 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -583.363720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512030 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.588 local terms energy: -163.274519 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.799216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140744 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.000 local terms energy: -152.432597 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.332 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -530.804235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.804235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.523782 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -148.476 Base-Backbone interact. energy: 0.179 local terms energy: -128.658785 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -505.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895456 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -142.113 Base-Backbone interact. energy: 1.316 local terms energy: -132.496770 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -511.167655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.336320 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -143.873 Base-Backbone interact. energy: 1.617 local terms energy: -135.676227 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -40.849 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -487.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403046 (E_RNA) where: Base-Base interactions energy: -360.433 where: short stacking energy: -139.844 Base-Backbone interact. energy: 3.445 local terms energy: -136.415228 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 5.483 (S_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: 44 Temperature: 1.300000 Total energy: -460.576177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.576177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.591612 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.218 local terms energy: -129.308605 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -439.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621754 (E_RNA) where: Base-Base interactions energy: -318.397 where: short stacking energy: -122.670 Base-Backbone interact. energy: -2.493 local terms energy: -123.732286 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -603.529978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041834 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -162.910 Base-Backbone interact. energy: 0.364 local terms energy: -173.736060 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -585.046665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215050 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.254 local terms energy: -170.124328 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -555.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206742 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.273 local terms energy: -132.032860 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -583.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171491 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -156.225479 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -540.218719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652616 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.029 local terms energy: -150.502134 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.763 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.473474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929221 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.169 local terms energy: -129.648840 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.410 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -495.618182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.618182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252604 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.093 local terms energy: -122.566636 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -485.597610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.510940 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -141.466 Base-Backbone interact. energy: 3.590 local terms energy: -104.967353 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -36.877 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -445.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.375202 (E_RNA) where: Base-Base interactions energy: -321.171 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.046 local terms energy: -128.157460 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -449.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838021 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -130.460 Base-Backbone interact. energy: 3.090 local terms energy: -114.418925 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -610.475555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701082 (E_RNA) where: Base-Base interactions energy: -448.591 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.290 local terms energy: -161.820197 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.880586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283320 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.000 local terms energy: -168.909189 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -582.140062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405800 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.212 local terms energy: -151.670818 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -562.189621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184336 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -154.035 Base-Backbone interact. energy: 0.421 local terms energy: -148.103754 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -41.552 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -535.663417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138718 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -149.303 Base-Backbone interact. energy: 0.107 local terms energy: -142.649856 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -531.103949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.103949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650260 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.328 local terms energy: -131.732867 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.794 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -496.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.931467 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -137.953 Base-Backbone interact. energy: 1.651 local terms energy: -129.651211 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.805 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.305773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.568497 (E_RNA) where: Base-Base interactions energy: -352.474 where: short stacking energy: -131.244 Base-Backbone interact. energy: 2.714 local terms energy: -132.808433 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 10.263 (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: 46 Temperature: 1.300000 Total energy: -464.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818642 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.358 local terms energy: -115.314048 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -452.968561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124862 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.419 local terms energy: -103.707766 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.927935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996711 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.423263 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -599.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079447 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -170.166203 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.868 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.348470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606360 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.002 local terms energy: -157.509259 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -550.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696136 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.585 local terms energy: -152.839755 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.913 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -536.160441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.160441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793199 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -147.533 Base-Backbone interact. energy: 0.139 local terms energy: -137.368383 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -523.470592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.470592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456391 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -141.154 Base-Backbone interact. energy: 3.563 local terms energy: -139.821619 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -516.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083772 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -142.611 Base-Backbone interact. energy: 1.647 local terms energy: -136.773190 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.459247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607608 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.775 local terms energy: -133.935381 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -475.356897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277006 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -135.648 Base-Backbone interact. energy: 0.708 local terms energy: -131.154086 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -446.105882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322428 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.017 local terms energy: -125.982001 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207870 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.006 local terms energy: -172.829917 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -53.012 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: 48 Temperature: 0.950000 Total energy: -599.554558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083170 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.042 local terms energy: -157.404669 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -50.931 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: 48 Temperature: 1.000000 Total energy: -595.512950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645776 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.041 local terms energy: -159.010462 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -547.167006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400728 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -137.193 Base-Backbone interact. energy: 0.723 local terms energy: -148.406299 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -553.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307476 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -154.201 Base-Backbone interact. energy: 0.203 local terms energy: -141.578915 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.856 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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.638828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.638828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.400464 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -138.744 Base-Backbone interact. energy: -1.043 local terms energy: -132.380241 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.344 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -515.267216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.267216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.613346 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -143.587 Base-Backbone interact. energy: 0.090 local terms energy: -143.204760 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -473.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241480 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.154 local terms energy: -135.255210 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -463.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.705959 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -128.629 Base-Backbone interact. energy: 0.097 local terms energy: -116.961628 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -466.452914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.452914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803535 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.243 local terms energy: -130.118427 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.902027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209780 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.042 local terms energy: -168.864740 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -599.521156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856272 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -162.069559 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.659 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -590.879699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020444 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.006 local terms energy: -165.953291 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.671984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953074 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.700 local terms energy: -145.540855 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.480 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -526.173528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.173528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744931 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.059 local terms energy: -142.923980 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.196 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -547.415248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.826285 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.571 local terms energy: -145.105742 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -515.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751122 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -137.338 Base-Backbone interact. energy: 1.138 local terms energy: -132.442961 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -482.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.516947 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.076 local terms energy: -118.304647 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -471.847114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.003211 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.069 local terms energy: -139.518781 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -454.289652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.043389 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.727 local terms energy: -113.462515 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.842927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974404 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.002 local terms energy: -167.012311 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.778608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929671 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.284 local terms energy: -159.839304 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.591 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -548.196890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272802 (E_RNA) where: Base-Base interactions energy: -402.539 where: short stacking energy: -143.774 Base-Backbone interact. energy: 0.529 local terms energy: -147.262652 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -597.008223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.198277 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.000 local terms energy: -161.055259 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -545.952358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811093 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.323 local terms energy: -147.394650 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -520.200716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.200716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348844 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -141.837 Base-Backbone interact. energy: 4.599 local terms energy: -141.070685 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -520.831160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.831160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.937544 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.808 local terms energy: -133.545526 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -36.952 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -476.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515669 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -138.664 Base-Backbone interact. energy: 0.119 local terms energy: -116.809958 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 6.149 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -469.019726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.019726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.818151 (E_RNA) where: Base-Base interactions energy: -348.538 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.978 local terms energy: -125.301996 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -476.437581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.437581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096901 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.405 local terms energy: -131.849911 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -602.607172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847556 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.003 local terms energy: -160.457053 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -592.896109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227034 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.562225 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.354 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.317548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361025 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.161 local terms energy: -154.968899 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -37.872 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -581.985492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065316 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.123 local terms energy: -164.537507 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -533.660065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.660065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002751 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -145.622 Base-Backbone interact. energy: 0.429 local terms energy: -132.234217 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -526.292327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468966 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.283 local terms energy: -133.901142 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -36.034 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -501.531822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944642 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.038 local terms energy: -129.518561 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -465.291675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.807423 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.871 local terms energy: -118.681732 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 11.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -445.783979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.783979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691487 (E_RNA) where: Base-Base interactions energy: -350.149 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.476 local terms energy: -98.065821 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -458.791192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.974743 (E_RNA) where: Base-Base interactions energy: -334.579 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.108 local terms energy: -126.503804 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.875 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -602.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827052 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.227421 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -588.182517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374894 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.003 local terms energy: -148.798145 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -598.973327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448333 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.122 local terms energy: -163.481226 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.879 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -545.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.473326 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -150.603 Base-Backbone interact. energy: 6.162 local terms energy: -142.586292 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -38.585 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -538.182617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563875 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.757 local terms energy: -137.793828 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -507.909974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755915 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.108 local terms energy: -142.596866 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -509.144028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133155 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.041 local terms energy: -124.419338 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -40.993 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: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -480.729763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572999 (E_RNA) where: Base-Base interactions energy: -348.718 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.735 local terms energy: -138.119829 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -467.212043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581181 (E_RNA) where: Base-Base interactions energy: -354.977 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.088 local terms energy: -115.515870 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 3.369 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -451.718892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.718892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.969245 (E_RNA) where: Base-Base interactions energy: -354.657 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.654 local terms energy: -108.241483 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348695 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.240 local terms energy: -169.873357 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -588.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664587 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.241 local terms energy: -158.912942 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.744 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -589.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317893 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.006 local terms energy: -156.386737 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140596 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -142.201 Base-Backbone interact. energy: -2.391 local terms energy: -155.199468 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -546.649788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379439 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -147.892 Base-Backbone interact. energy: 1.349 local terms energy: -140.054531 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -38.570 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -517.380200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.380200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.760939 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.352 local terms energy: -127.184328 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -505.701817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995343 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -146.898 Base-Backbone interact. energy: 0.047 local terms energy: -138.542303 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -494.785150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044060 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -136.617 Base-Backbone interact. energy: 0.126 local terms energy: -132.877566 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -472.104445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059868 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -126.505 Base-Backbone interact. energy: 0.581 local terms energy: -125.712399 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -454.151683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.151683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718762 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -132.046 Base-Backbone interact. energy: 1.717 local terms energy: -110.002160 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 9.567 (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: 54 Temperature: 0.900000 Total energy: -596.436953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655861 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.597807 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -596.946959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324639 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -163.250590 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -587.735304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958650 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.008 local terms energy: -157.929942 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -559.342519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633693 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.625 local terms energy: -149.592168 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.060 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -544.427592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.427592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290661 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -145.453 Base-Backbone interact. energy: -1.103 local terms energy: -147.074047 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -524.024564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912566 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.264 local terms energy: -136.407767 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -539.297712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.824493 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -141.155 Base-Backbone interact. energy: 3.338 local terms energy: -145.293739 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -503.798724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.798724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.210048 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.543 local terms energy: -130.251610 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -39.835 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -492.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544734 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.881 local terms energy: -126.014344 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -446.984957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.867908 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.752 local terms energy: -112.200612 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -613.368097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.368097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.419829 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.001 local terms energy: -170.803516 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -593.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920227 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.403839 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875126 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.005 local terms energy: -162.752692 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -50.209 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -563.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552726 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -148.793 Base-Backbone interact. energy: 2.333 local terms energy: -152.111108 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -556.435617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921956 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -148.200 Base-Backbone interact. energy: 4.998 local terms energy: -146.767469 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -523.636041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.854772 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.803 local terms energy: -125.405351 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.361 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -511.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853937 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -148.806 Base-Backbone interact. energy: 0.739 local terms energy: -120.340191 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -35.123 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -499.926172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.926172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102000 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -137.227 Base-Backbone interact. energy: 0.379 local terms energy: -145.631876 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 5.176 (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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -494.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.910703 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.155 local terms energy: -135.951732 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -448.020123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247468 (E_RNA) where: Base-Base interactions energy: -340.345 where: short stacking energy: -125.720 Base-Backbone interact. energy: 0.250 local terms energy: -113.152446 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -603.330574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450678 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.122 local terms energy: -165.175267 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.165 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: 56 Temperature: 0.950000 Total energy: -594.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282398 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.912859 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.078 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: 56 Temperature: 1.000000 Total energy: -579.912938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173807 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.003 local terms energy: -159.947475 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -548.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720322 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -151.508 Base-Backbone interact. energy: 1.612 local terms energy: -141.473124 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -39.954 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -543.802144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375378 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.565 local terms energy: -138.300019 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -523.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487605 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.239 local terms energy: -135.306154 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.972 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.860625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880336 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -136.599 Base-Backbone interact. energy: 0.392 local terms energy: -133.284946 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -508.884053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925463 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.163 local terms energy: -131.832524 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.575 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -494.869652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359347 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.156 local terms energy: -135.415923 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -39.856 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -437.711557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736622 (E_RNA) where: Base-Base interactions energy: -333.043 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.500 local terms energy: -116.193493 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 12.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -603.027780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272657 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.004 local terms energy: -169.041017 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -591.736206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212854 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.004 local terms energy: -160.608222 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.564 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -586.695623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832640 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -169.567605 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -575.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138406 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -155.743 Base-Backbone interact. energy: 0.132 local terms energy: -158.098096 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -546.048017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462484 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.885 local terms energy: -140.890628 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -38.608 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -533.286057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921983 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -144.469 Base-Backbone interact. energy: -1.111 local terms energy: -132.096859 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.529 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -494.857702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237606 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -136.684 Base-Backbone interact. energy: -1.324 local terms energy: -136.220995 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -506.202027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962025 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -141.026 Base-Backbone interact. energy: 0.389 local terms energy: -136.844944 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.439 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -489.071241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229710 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -126.722 Base-Backbone interact. energy: 0.304 local terms energy: -136.469324 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.972 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -430.587940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.587940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641907 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.769 local terms energy: -109.898404 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.604531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706380 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.030 local terms energy: -164.875080 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -52.501 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: 58 Temperature: 0.950000 Total energy: -598.976393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622587 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.242 local terms energy: -161.947199 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -593.694796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.694796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961705 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.000 local terms energy: -172.145746 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -550.314774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088122 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.914 local terms energy: -138.169867 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -530.947655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136177 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -141.710 Base-Backbone interact. energy: 0.062 local terms energy: -133.353758 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.160 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -543.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316181 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.070 local terms energy: -150.889813 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -513.987078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.987078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.825036 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.304 local terms energy: -134.503732 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 4.838 (S_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: 58 Temperature: 1.250000 Total energy: -498.659714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110848 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -142.398 Base-Backbone interact. energy: 7.624 local terms energy: -127.002717 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -492.001829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857878 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -140.067 Base-Backbone interact. energy: 0.879 local terms energy: -123.705850 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -439.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730171 (E_RNA) where: Base-Base interactions energy: -328.244 where: short stacking energy: -123.373 Base-Backbone interact. energy: 4.048 local terms energy: -127.534346 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -611.232747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622186 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.001 local terms energy: -171.990328 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -52.568 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: 59 Temperature: 0.950000 Total energy: -594.382545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629497 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.000 local terms energy: -149.027518 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -592.462700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637006 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.212 local terms energy: -157.823884 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -557.123812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038081 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.524 local terms energy: -143.333215 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.970 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -542.813931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.813931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912905 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -152.539 Base-Backbone interact. energy: 3.118 local terms energy: -137.884335 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -539.319217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.319217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196447 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.321 local terms energy: -141.078657 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -499.813484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995659 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -140.640 Base-Backbone interact. energy: -1.019 local terms energy: -138.352509 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -501.560512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743506 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.868 local terms energy: -129.175260 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -37.374 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -484.968688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705054 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.875 local terms energy: -126.884902 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -444.479783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.479783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613395 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.587 local terms energy: -116.188029 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -597.937878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.937878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295895 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.289 local terms energy: -157.419482 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -594.664994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931646 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -165.164896 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -595.633986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855813 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.240 local terms energy: -164.114426 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -541.173092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567976 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -142.761 Base-Backbone interact. energy: 2.647 local terms energy: -146.077887 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -550.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288269 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -152.849 Base-Backbone interact. energy: 1.975 local terms energy: -147.424590 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -541.055871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998673 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.750 local terms energy: -139.444708 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -516.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231400 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -138.206 Base-Backbone interact. energy: 1.365 local terms energy: -132.183603 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -494.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847144 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -136.897 Base-Backbone interact. energy: 4.362 local terms energy: -125.585336 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -452.989143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603274 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.632 local terms energy: -127.392900 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 8.614 (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: 60 Temperature: 1.350000 Total energy: -499.670053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.882806 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.273 local terms energy: -131.673470 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.770912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.770912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970950 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.240 local terms energy: -162.835559 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -591.456584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620023 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.240 local terms energy: -159.230922 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -600.848783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980904 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.163 local terms energy: -171.076682 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -536.854480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.854480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735855 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -148.793 Base-Backbone interact. energy: 1.388 local terms energy: -146.567289 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 2.881 (S_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: 61 Temperature: 1.100000 Total energy: -544.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764135 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -143.013 Base-Backbone interact. energy: 1.179 local terms energy: -146.139478 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -37.212 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -541.087544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857056 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.893 local terms energy: -142.561687 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -488.437330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560027 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -134.062 Base-Backbone interact. energy: 1.046 local terms energy: -116.489900 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -495.576028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.576028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798755 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.594 local terms energy: -122.369114 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -434.732201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.732201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149594 (E_RNA) where: Base-Base interactions energy: -318.418 where: short stacking energy: -111.153 Base-Backbone interact. energy: 1.203 local terms energy: -126.933826 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -476.486677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.514450 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.242 local terms energy: -124.682293 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.694646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974213 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.201471 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -591.921666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349952 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.042 local terms energy: -165.225589 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -584.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223401 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.003 local terms energy: -152.594004 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -530.331903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741769 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.687 local terms energy: -144.668085 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -557.682950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.230215 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.101 local terms energy: -152.611524 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -40.737 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.861218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.562158 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.617 local terms energy: -134.026031 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -38.108 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -509.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.259056 (E_RNA) where: Base-Base interactions energy: -378.183 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.702 local terms energy: -136.374381 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -501.496118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116403 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -135.519 Base-Backbone interact. energy: 1.840 local terms energy: -131.655870 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 4.620 (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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -491.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246939 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.222 local terms energy: -128.374693 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.094 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -400.260501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.260501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.234012 (E_RNA) where: Base-Base interactions energy: -303.399 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.915 local terms energy: -105.919946 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085932 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.280 local terms energy: -162.072050 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -588.505879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552950 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.001 local terms energy: -149.748752 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.757 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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -588.604188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788227 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.002 local terms energy: -149.466330 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -544.857747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929944 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.897 local terms energy: -135.864011 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -38.215 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -539.638939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.638939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900199 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.386 local terms energy: -140.212637 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -526.549178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.956867 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -146.158 Base-Backbone interact. energy: 1.611 local terms energy: -139.066786 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.320171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.320171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.071914 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.374 local terms energy: -133.418450 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.237826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759088 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -139.656 Base-Backbone interact. energy: 1.582 local terms energy: -127.072987 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -476.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.702149 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -133.775 Base-Backbone interact. energy: 1.132 local terms energy: -118.371647 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 1.862 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -419.134951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.134951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651693 (E_RNA) where: Base-Base interactions energy: -318.088 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.948 local terms energy: -106.615215 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.865679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950852 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.002 local terms energy: -161.982990 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497126 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.000 local terms energy: -160.388470 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -592.462820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533181 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.000 local terms energy: -158.731287 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -543.355623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.155658 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -147.892 Base-Backbone interact. energy: 0.957 local terms energy: -140.879467 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.481 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -533.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107085 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.510 local terms energy: -134.788861 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -517.198681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820861 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -140.079 Base-Backbone interact. energy: 1.217 local terms energy: -134.735123 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -37.406 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: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -509.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721855 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -136.728 Base-Backbone interact. energy: -1.528 local terms energy: -133.396099 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.154 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -491.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567232 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.881 local terms energy: -124.195442 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -484.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429310 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -134.385 Base-Backbone interact. energy: 2.864 local terms energy: -128.476693 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -432.108638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.281310 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -115.302 Base-Backbone interact. energy: 0.391 local terms energy: -112.035926 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 10.173 (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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.380898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401340 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.006 local terms energy: -172.717945 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -587.020015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172631 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.122 local terms energy: -150.463812 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -587.079499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101151 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.751541 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -559.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853895 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -150.444 Base-Backbone interact. energy: -1.307 local terms energy: -148.390103 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -42.458 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: 65 Temperature: 1.100000 Total energy: -527.866875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346175 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -142.735 Base-Backbone interact. energy: -1.636 local terms energy: -131.138431 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -525.515314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.515314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.243534 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -142.607 Base-Backbone interact. energy: 0.099 local terms energy: -138.629316 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.313 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831191 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -137.877 Base-Backbone interact. energy: -1.718 local terms energy: -136.701467 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.767 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.318579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.318579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.392076 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.475 local terms energy: -125.210793 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -483.495011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236004 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.318 local terms energy: -126.399210 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -426.919435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.919435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.022283 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.975 local terms energy: -117.815934 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 14.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761446 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.000 local terms energy: -166.882361 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -600.129055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404287 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.394 local terms energy: -160.685842 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.229518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879921 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.472623 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.467908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906039 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -144.259 Base-Backbone interact. energy: -1.158 local terms energy: -141.644240 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -42.255 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -538.245199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.236081 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.568 local terms energy: -141.582526 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.981 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -522.237931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880731 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -146.544 Base-Backbone interact. energy: -1.466 local terms energy: -139.146286 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.198 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -522.290541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.290541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883396 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -137.391 Base-Backbone interact. energy: -1.014 local terms energy: -136.983607 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -495.197402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.197402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.433082 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -146.429 Base-Backbone interact. energy: 0.001 local terms energy: -123.864101 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -496.508347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164926 (E_RNA) where: Base-Base interactions energy: -375.259 where: short stacking energy: -141.462 Base-Backbone interact. energy: 0.253 local terms energy: -123.431857 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -437.672195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.059213 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.901 local terms energy: -131.140114 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -604.851047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988089 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.240177 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -595.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332859 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.122 local terms energy: -160.762835 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.656 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.489836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884116 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.027 local terms energy: -158.641114 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415289 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -150.847 Base-Backbone interact. energy: 0.158 local terms energy: -142.070064 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -555.273624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046703 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.803 local terms energy: -140.384449 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -526.561670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.955200 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -142.414 Base-Backbone interact. energy: -2.105 local terms energy: -139.510819 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.548 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -523.348694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760072 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -141.163 Base-Backbone interact. energy: 1.858 local terms energy: -134.693299 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -513.394656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041419 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.161 local terms energy: -135.161512 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -35.901 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: 67 Temperature: 1.300000 Total energy: -476.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283582 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -135.270 Base-Backbone interact. energy: 2.086 local terms energy: -119.830929 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -434.595122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.595122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.858162 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -121.587 Base-Backbone interact. energy: -2.030 local terms energy: -122.936752 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 10.263 (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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.673083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.749063 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.218573 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.566 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -607.347760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583578 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.000 local terms energy: -161.759467 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.658627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846374 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.125 local terms energy: -166.098203 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -540.938775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226712 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.962 local terms energy: -145.751686 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -542.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679624 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.536 local terms energy: -138.020936 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.461 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -546.202554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599001 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -148.713 Base-Backbone interact. energy: 0.496 local terms energy: -147.311657 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -499.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464256 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -134.473 Base-Backbone interact. energy: 0.650 local terms energy: -131.338381 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -506.099758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.099758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801019 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -131.378 Base-Backbone interact. energy: 1.217 local terms energy: -136.420507 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -483.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.516580 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.956 local terms energy: -125.597885 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -452.810897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.810897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.522687 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -129.843 Base-Backbone interact. energy: -1.490 local terms energy: -112.410015 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -602.756879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014846 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.454 local terms energy: -164.698590 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -585.511173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857924 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.002 local terms energy: -153.659970 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.534106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.938324 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.000 local terms energy: -161.368330 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -557.833804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211720 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.635 local terms energy: -141.830158 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -538.594652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463960 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -138.233 Base-Backbone interact. energy: -0.554 local terms energy: -141.377556 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -515.578146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.578146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462360 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.042 local terms energy: -140.814983 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -528.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333256 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.766 local terms energy: -147.459410 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -39.199 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -497.859172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879226 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.660 local terms energy: -126.806412 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -507.577461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917467 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.384 local terms energy: -125.327651 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -4.410 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -439.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661928 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.261 local terms energy: -122.905118 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 17.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.051462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358918 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.003 local terms energy: -159.598842 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.998050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.095144 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.005 local terms energy: -164.998966 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.258 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -607.077433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300287 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.916303 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.326 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.117137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804801 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -150.180 Base-Backbone interact. energy: 0.547 local terms energy: -145.546839 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -39.577 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -537.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674209 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.301 local terms energy: -134.998607 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -517.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386529 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -147.863 Base-Backbone interact. energy: 2.352 local terms energy: -137.277134 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -524.985262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.985262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483977 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.309 local terms energy: -128.684277 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -507.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874005 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.524 local terms energy: -126.012622 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -41.696 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -510.599456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.807926 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.132 local terms energy: -125.982903 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -458.396873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.686700 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.971 local terms energy: -133.161244 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 11.290 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -596.592446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701447 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -162.768005 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.327811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519401 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.238 local terms energy: -161.267590 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -579.946460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.065800 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.003 local terms energy: -154.843333 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.539 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -548.437696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155057 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -153.042 Base-Backbone interact. energy: 1.232 local terms energy: -141.474429 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.369 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -523.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.276678 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.344 local terms energy: -140.513547 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -517.706118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753458 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -138.749 Base-Backbone interact. energy: 0.266 local terms energy: -133.049978 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.445 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -515.069881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677895 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -143.177 Base-Backbone interact. energy: -1.053 local terms energy: -138.576649 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -496.994610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359391 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -134.326 Base-Backbone interact. energy: 2.506 local terms energy: -145.924024 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -37.926 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -494.001912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.833754 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -133.662 Base-Backbone interact. energy: 1.999 local terms energy: -116.960067 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -430.414169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.414169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.499268 (E_RNA) where: Base-Base interactions energy: -320.278 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.645 local terms energy: -119.575649 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -594.752073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976761 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.001 local terms energy: -159.040745 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -592.971243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225780 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.000 local terms energy: -156.446901 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -587.088555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753794 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.122 local terms energy: -164.952222 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.491 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -547.828786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.828786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073651 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -145.831 Base-Backbone interact. energy: 1.751 local terms energy: -142.586089 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -525.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.869576 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -139.838 Base-Backbone interact. energy: -1.327 local terms energy: -141.501549 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.256 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -536.734349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.734349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532232 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.495 local terms energy: -138.575532 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.401 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -523.159056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936487 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -143.053 Base-Backbone interact. energy: 2.950 local terms energy: -134.333966 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -507.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215169 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.265 local terms energy: -135.552025 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -505.881449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.027342 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.352 local terms energy: -119.260009 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -40.936 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -448.610226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.737271 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -128.854 Base-Backbone interact. energy: -1.404 local terms energy: -119.071727 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -604.351944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.647921 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.000 local terms energy: -162.620143 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -599.341696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609692 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.000 local terms energy: -162.784570 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -580.408561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241615 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.026 local terms energy: -161.066833 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -549.382632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.382632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166516 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.799 local terms energy: -144.273247 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -40.281 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -542.707522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079005 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.636 local terms energy: -150.058537 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 2.371 (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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -538.547371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461135 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.395 local terms energy: -141.923694 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -40.876 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -531.528820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849517 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -145.332 Base-Backbone interact. energy: 1.233 local terms energy: -132.993188 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.701 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -510.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.428962 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.098 local terms energy: -133.919749 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -493.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.056415 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.032 local terms energy: -119.280114 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -448.271354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.746303 (E_RNA) where: Base-Base interactions energy: -343.533 where: short stacking energy: -130.088 Base-Backbone interact. energy: -0.413 local terms energy: -112.799491 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -601.482460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662938 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.172 local terms energy: -164.752748 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.169 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.226597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.312224 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.001 local terms energy: -165.891210 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -50.566 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: 74 Temperature: 1.000000 Total energy: -592.208223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530533 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.000 local terms energy: -155.914140 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -542.637051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070344 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.370 local terms energy: -134.833534 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -552.452190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052372 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.708 local terms energy: -145.548328 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -43.082 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -528.066094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592509 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -152.444 Base-Backbone interact. energy: 0.055 local terms energy: -119.918667 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -507.599522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812857 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.622 local terms energy: -132.854770 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -512.882011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784226 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.654 local terms energy: -128.982719 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -452.763143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.763143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.554903 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.937 local terms energy: -129.984229 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.796 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -473.697380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.697380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111053 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -130.358 Base-Backbone interact. energy: 1.422 local terms energy: -122.073518 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -595.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712327 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.939948 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -591.111470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276882 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.002 local terms energy: -157.625928 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.802063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996252 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.048 local terms energy: -163.728772 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.634 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: 75 Temperature: 1.050000 Total energy: -549.951054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.951054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960140 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -146.912 Base-Backbone interact. energy: 0.389 local terms energy: -140.051224 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.886 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -529.813339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144331 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -148.620 Base-Backbone interact. energy: 0.580 local terms energy: -127.082410 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -524.030637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861126 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.145 local terms energy: -133.213121 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.607 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -516.590867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.590867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096161 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -139.259 Base-Backbone interact. energy: 5.750 local terms energy: -132.070124 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -517.584202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299889 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.268 local terms energy: -135.020999 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -456.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372207 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -134.982 Base-Backbone interact. energy: -1.251 local terms energy: -110.975841 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -1.228 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 9.337 (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: 75 Temperature: 1.350000 Total energy: -506.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939384 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -127.956 Base-Backbone interact. energy: 0.821 local terms energy: -135.046935 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.680353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151731 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.000 local terms energy: -159.836889 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.091114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342630 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.124 local terms energy: -152.865299 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.577 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.376769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987048 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.000 local terms energy: -166.877930 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -547.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506196 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.139 local terms energy: -144.265528 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -538.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192212 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -141.557 Base-Backbone interact. energy: -1.803 local terms energy: -139.164023 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -544.622356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.119119 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -143.604 Base-Backbone interact. energy: 0.137 local terms energy: -145.271160 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -41.109 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -511.255691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.255691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256218 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.813 local terms energy: -133.925802 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.941456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545646 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.263 local terms energy: -117.625575 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -497.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268525 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.201 local terms energy: -132.802630 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -456.809547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.809547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.403679 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -136.269 Base-Backbone interact. energy: -1.175 local terms energy: -113.077038 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -40.000 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -602.546784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774601 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.006 local terms energy: -162.849095 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -52.084 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -600.883397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066306 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.003 local terms energy: -161.525964 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.753908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904072 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.238 local terms energy: -162.844973 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.592 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -531.352641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.352641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342954 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -141.086 Base-Backbone interact. energy: 1.147 local terms energy: -140.750825 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -39.446 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -524.449051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.449051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.003626 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.505 local terms energy: -129.601353 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925229 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -141.838 Base-Backbone interact. energy: -1.383 local terms energy: -140.297332 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 2.587 (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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -528.954802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383201 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -144.566 Base-Backbone interact. energy: 0.616 local terms energy: -124.352102 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -512.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.538629 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.105 local terms energy: -134.558538 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.870 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -503.675329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.675329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188287 (E_RNA) where: Base-Base interactions energy: -376.773 where: short stacking energy: -133.443 Base-Backbone interact. energy: 1.381 local terms energy: -129.796121 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.739 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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -447.611631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.611631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.744356 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -126.975 Base-Backbone interact. energy: -1.881 local terms energy: -125.254190 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -601.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609415 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.006 local terms energy: -159.928678 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -596.277839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510491 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.123 local terms energy: -156.715005 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -587.506760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096370 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.094836 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.262 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: 78 Temperature: 1.050000 Total energy: -541.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916397 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.381 local terms energy: -146.868189 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.082 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -542.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357635 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.374 local terms energy: -137.635298 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.871 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.653324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666718 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.350 local terms energy: -138.367522 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -37.774 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -528.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877683 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -141.150 Base-Backbone interact. energy: 0.974 local terms energy: -142.773463 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -514.014754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.014754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.335793 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -139.387 Base-Backbone interact. energy: 0.518 local terms energy: -122.992274 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -493.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.742488 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -139.853 Base-Backbone interact. energy: 2.100 local terms energy: -126.374560 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -39.286 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -449.110770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932683 (E_RNA) where: Base-Base interactions energy: -340.816 where: short stacking energy: -125.264 Base-Backbone interact. energy: 10.371 local terms energy: -122.488087 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 3.822 (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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -602.228710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406129 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.008 local terms energy: -159.873951 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.657 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: 79 Temperature: 0.950000 Total energy: -598.974952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382331 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.001 local terms energy: -160.102863 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -594.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735056 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.015 local terms energy: -167.220991 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.029336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906139 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.471 local terms energy: -154.054985 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -541.483688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336090 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -140.984 Base-Backbone interact. energy: -1.846 local terms energy: -144.572057 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -523.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.653568 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.090 local terms energy: -134.725898 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.825 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.590464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015678 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.508 local terms energy: -141.028106 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -38.539 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -503.891733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.891733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184535 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.499 local terms energy: -112.928172 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -38.931 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -503.979993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724753 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.553 local terms energy: -130.904929 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -445.557952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027383 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.931 local terms energy: -113.954367 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.495529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671811 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.082 local terms energy: -167.197122 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.518609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616991 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.702760 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.981 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -588.938443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313521 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.004 local terms energy: -154.858219 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -50.664 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -550.056818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.056818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657072 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -156.407 Base-Backbone interact. energy: 1.082 local terms energy: -145.889562 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -524.848253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109684 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.757 local terms energy: -135.810385 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -530.797297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940758 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.653 local terms energy: -136.053664 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.452 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -512.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577756 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.418 local terms energy: -134.141591 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -526.409496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547520 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.464 local terms energy: -142.107778 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -487.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391287 (E_RNA) where: Base-Base interactions energy: -361.853 where: short stacking energy: -132.894 Base-Backbone interact. energy: -1.050 local terms energy: -129.488219 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -451.676658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.006268 (E_RNA) where: Base-Base interactions energy: -322.696 where: short stacking energy: -115.572 Base-Backbone interact. energy: -1.599 local terms energy: -136.711491 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.230746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.589144 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.289 local terms energy: -162.620178 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -595.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768011 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.004 local terms energy: -162.298914 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.230454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358255 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.004 local terms energy: -163.075648 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -538.091710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.091710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906796 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.976 local terms energy: -144.124534 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -538.030596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553736 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -149.286 Base-Backbone interact. energy: 4.025 local terms energy: -145.780910 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -40.280 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -548.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.999085 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.626 local terms energy: -124.617375 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -514.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099995 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -134.236 Base-Backbone interact. energy: -1.233 local terms energy: -146.032766 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.377 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -512.231628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383542 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -133.474 Base-Backbone interact. energy: 1.499 local terms energy: -139.298533 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -493.482800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038160 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -135.587 Base-Backbone interact. energy: 2.570 local terms energy: -133.291959 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -434.864995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399996 (E_RNA) where: Base-Base interactions energy: -325.976 where: short stacking energy: -119.075 Base-Backbone interact. energy: -1.109 local terms energy: -120.314163 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 12.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -602.465250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628425 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.242 local terms energy: -171.351232 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -596.765984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979854 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.001 local terms energy: -168.636868 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -582.045315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401954 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -152.838421 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -543.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790603 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.991 local terms energy: -139.210360 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.217 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -540.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972896 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.073 local terms energy: -145.195125 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -537.459091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.459091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085046 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.744 local terms energy: -144.674738 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.298071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.298071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693689 (E_RNA) where: Base-Base interactions energy: -374.580 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.437 local terms energy: -130.676987 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -512.418748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.841493 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -140.669 Base-Backbone interact. energy: 2.422 local terms energy: -125.325099 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -480.467576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553632 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -137.913 Base-Backbone interact. energy: 0.132 local terms energy: -124.610174 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -453.184699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.184699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.045600 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.304 local terms energy: -136.349957 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 17.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128436 (E_RNA) where: Base-Base interactions energy: -447.490 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.007 local terms energy: -161.632012 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.845 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -591.678003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739716 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.008 local terms energy: -163.515169 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -579.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022411 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.000 local terms energy: -160.872796 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.330 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -545.711782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508745 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -143.591 Base-Backbone interact. energy: 0.094 local terms energy: -148.493893 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -41.048 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.132119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820961 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -142.966 Base-Backbone interact. energy: -1.261 local terms energy: -139.246062 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -528.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863062 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -137.741 Base-Backbone interact. energy: 1.104 local terms energy: -140.704467 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -515.675672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728618 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.079 local terms energy: -129.371955 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.089 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -491.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928670 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -130.393 Base-Backbone interact. energy: 1.705 local terms energy: -136.354119 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -512.079973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.079973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669420 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.180 local terms energy: -132.364623 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.589 (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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -465.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.018047 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.339 local terms energy: -136.539606 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -600.164171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585719 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.841969 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.137671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274035 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.003 local terms energy: -165.864818 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.761751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060002 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.285 local terms energy: -168.441813 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -540.820781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450552 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -142.047 Base-Backbone interact. energy: -1.153 local terms energy: -144.249882 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -42.001 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -536.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963410 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.701 local terms energy: -143.590761 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.412 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: 84 Temperature: 1.150000 Total energy: -522.727227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196689 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -142.739 Base-Backbone interact. energy: 4.620 local terms energy: -140.854230 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -518.264457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195226 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -140.684 Base-Backbone interact. energy: 1.533 local terms energy: -140.939807 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -518.642047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.642047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.027050 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.561 local terms energy: -133.645318 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 3.385 (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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -491.433309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.433309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393189 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.268 local terms energy: -132.557054 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -427.321453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811888 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -120.790 Base-Backbone interact. energy: -2.005 local terms energy: -99.915712 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -598.427478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525587 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.802283 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.545 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -599.721457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748698 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.718383 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -593.253552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630236 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.024 local terms energy: -161.722857 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.321 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: 85 Temperature: 1.050000 Total energy: -555.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351159 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.760 local terms energy: -148.720418 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.443 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.585817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973652 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -142.182 Base-Backbone interact. energy: 0.062 local terms energy: -141.365137 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -39.659 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -519.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473659 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.599 local terms energy: -140.930873 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -525.128797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095108 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -136.916 Base-Backbone interact. energy: -1.323 local terms energy: -146.779968 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.038691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989730 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.665 local terms energy: -130.744121 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.654 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -500.087230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.699977 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.379 local terms energy: -117.892798 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -38.275 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -455.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.182605 (E_RNA) where: Base-Base interactions energy: -348.659 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.841 local terms energy: -110.682495 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735093 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -159.332898 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.301 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -592.780124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.780124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868607 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.003 local terms energy: -159.905417 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.421 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -591.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122655 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -157.005934 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -543.290200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711489 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.868 local terms energy: -142.252418 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -37.568 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -545.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.416367 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -149.370 Base-Backbone interact. energy: 0.922 local terms energy: -149.020245 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -44.831 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -540.661810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099352 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.496 local terms energy: -138.991188 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -504.654290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.654290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627963 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.699 local terms energy: -134.605745 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -481.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943878 (E_RNA) where: Base-Base interactions energy: -349.902 where: short stacking energy: -122.931 Base-Backbone interact. energy: 0.597 local terms energy: -134.639521 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -462.608824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.603559 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -127.116 Base-Backbone interact. energy: -1.456 local terms energy: -118.100749 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 5.995 (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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -484.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734974 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -136.811 Base-Backbone interact. energy: 1.765 local terms energy: -121.864831 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.114 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.229200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307451 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.899128 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -47.506 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.055138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236646 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.005 local terms energy: -164.174183 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.111833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304026 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.225 local terms energy: -161.871777 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -561.832775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371453 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.687 local terms energy: -140.137390 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -528.270995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918803 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -143.453 Base-Backbone interact. energy: -1.367 local terms energy: -141.698096 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -522.395147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.395147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.365209 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -141.933 Base-Backbone interact. energy: 1.807 local terms energy: -133.946862 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -514.801223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.801223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.578930 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.208 local terms energy: -129.650969 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -453.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.690244 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.699 local terms energy: -126.846918 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 9.188 (S_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: -463.200168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.882896 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.551 local terms energy: -110.019621 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -473.463825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159004 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.566 local terms energy: -113.429705 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.865874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976036 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.372476 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -589.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864971 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -168.014069 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -586.173999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596524 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.280 local terms energy: -153.362893 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -552.851378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772536 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -145.121 Base-Backbone interact. energy: 0.195 local terms energy: -154.340207 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -41.464 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -530.070841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817571 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.790 local terms energy: -135.138840 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 1.747 (S_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: 88 Temperature: 1.150000 Total energy: -533.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.723878 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.294 local terms energy: -133.692034 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.908500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.706012 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -140.998 Base-Backbone interact. energy: 1.280 local terms energy: -128.671867 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -39.453 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -463.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849713 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.599 local terms energy: -134.723860 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 15.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -499.128856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370360 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -141.746 Base-Backbone interact. energy: 5.704 local terms energy: -121.629727 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 4.242 (S_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: 88 Temperature: 1.350000 Total energy: -466.461296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.461296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.636893 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -131.052 Base-Backbone interact. energy: 1.530 local terms energy: -102.630576 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -31.115 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.367970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464193 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.239 local terms energy: -161.836628 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -590.583313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849492 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.189436 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.034 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: 89 Temperature: 1.000000 Total energy: -585.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940233 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -163.128 Base-Backbone interact. energy: 0.997 local terms energy: -152.050571 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -547.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893680 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -143.772 Base-Backbone interact. energy: -1.238 local terms energy: -143.327446 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -551.689679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324531 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.727 local terms energy: -138.642819 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -541.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107740 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -152.990 Base-Backbone interact. energy: -2.083 local terms energy: -143.393418 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.196 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -528.962596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380729 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.343 local terms energy: -129.669843 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -524.079432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772149 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -146.949 Base-Backbone interact. energy: 1.063 local terms energy: -125.039170 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -39.956 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -450.000983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464267 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -126.621 Base-Backbone interact. energy: -1.240 local terms energy: -134.093864 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 12.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -480.312266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.312266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449143 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.733 local terms energy: -109.724490 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -593.801942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057506 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.002 local terms energy: -162.358981 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -51.668 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: 90 Temperature: 0.950000 Total energy: -595.646902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814659 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.003 local terms energy: -162.666776 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -593.982748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241347 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.015 local terms energy: -162.410699 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.228 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -545.691477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200206 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -150.806 Base-Backbone interact. energy: 0.823 local terms energy: -146.198991 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -547.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545842 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.821 local terms energy: -144.335560 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -523.384535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.030899 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -146.277 Base-Backbone interact. energy: 1.263 local terms energy: -133.719981 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -519.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247208 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -145.100 Base-Backbone interact. energy: 2.500 local terms energy: -136.698425 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.808 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -514.052007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.052007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.086178 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -136.284 Base-Backbone interact. energy: -1.545 local terms energy: -129.158484 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -467.641981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190453 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.185 local terms energy: -122.274245 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -429.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051559 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -119.803 Base-Backbone interact. energy: 3.072 local terms energy: -111.402528 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074575 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.002 local terms energy: -165.932551 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.131 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -598.064004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226093 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.292 local terms energy: -163.539225 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -583.074365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302412 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -148.893524 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.740 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -546.221472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570083 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.540 local terms energy: -137.530411 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.810172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.810172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839754 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -146.826 Base-Backbone interact. energy: 0.427 local terms energy: -147.527274 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -40.763 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -524.876651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003086 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.052 local terms energy: -136.932224 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -507.009793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993374 (E_RNA) where: Base-Base interactions energy: -377.878 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.353 local terms energy: -129.762729 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -36.084 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -515.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207310 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.377 local terms energy: -130.789534 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -456.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955593 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.343 local terms energy: -125.068478 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -36.208 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -430.222208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.934479 (E_RNA) where: Base-Base interactions energy: -324.532 where: short stacking energy: -124.653 Base-Backbone interact. energy: 0.608 local terms energy: -117.010119 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -595.052524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269874 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.125 local terms energy: -163.028369 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.829 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.073579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267662 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.575 local terms energy: -163.576046 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.566 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819277 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.002 local terms energy: -165.880251 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553652 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -141.222 Base-Backbone interact. energy: 0.231 local terms energy: -133.062568 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -537.414854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191961 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.094 local terms energy: -149.784678 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -512.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737003 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.535 local terms energy: -132.729609 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -513.910615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.910615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079648 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -139.588 Base-Backbone interact. energy: 0.283 local terms energy: -129.851283 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -506.117779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.117779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488960 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -136.988 Base-Backbone interact. energy: 0.711 local terms energy: -129.974699 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -38.827 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -445.746682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.746682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.468920 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -123.598 Base-Backbone interact. energy: -1.049 local terms energy: -117.617476 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 9.722 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -481.094365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003258 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.205 local terms energy: -133.017168 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 8.909 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.413084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463282 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -160.960016 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.970272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272614 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.003 local terms energy: -159.252354 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -582.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259119 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.123 local terms energy: -146.153878 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -557.274966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788225 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.516 local terms energy: -147.865051 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -537.886096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922459 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -147.638 Base-Backbone interact. energy: 3.400 local terms energy: -142.500318 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -524.477580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.974168 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -141.590 Base-Backbone interact. energy: 0.680 local terms energy: -143.896136 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.024132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.869223 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -140.474 Base-Backbone interact. energy: 1.370 local terms energy: -141.775600 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -38.481 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -516.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757294 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.269 local terms energy: -131.295635 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -435.778334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.778334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168732 (E_RNA) where: Base-Base interactions energy: -326.357 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.511 local terms energy: -115.301273 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -478.210637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.210637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726566 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.133 local terms energy: -122.290421 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.628145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.780474 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.002 local terms energy: -167.723538 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.207215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548252 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.005 local terms energy: -159.499843 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -556.854016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336305 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.230 local terms energy: -144.434605 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -38.838 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -579.041544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144289 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.041 local terms energy: -149.218684 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.419 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.273342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947501 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -152.679 Base-Backbone interact. energy: 0.500 local terms energy: -154.132711 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.544 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -521.964380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507046 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.181 local terms energy: -139.948119 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -515.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948233 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.094 local terms energy: -134.811944 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -500.722274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388451 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.067 local terms energy: -132.717593 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -491.105811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.105811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611057 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.255 local terms energy: -115.428805 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.766 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -409.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.179293 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -112.814 Base-Backbone interact. energy: 3.641 local terms energy: -115.521549 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 13.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -602.608517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683816 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.240 local terms energy: -161.750485 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.479 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -591.244953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328188 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.142 local terms energy: -162.664881 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.965 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -567.760436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342461 (E_RNA) where: Base-Base interactions energy: -409.482 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.146 local terms energy: -158.714027 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -588.135613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313076 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.000 local terms energy: -158.063459 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -544.315922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.923712 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -151.625 Base-Backbone interact. energy: 0.176 local terms energy: -136.452654 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.393 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -532.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271061 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.579 local terms energy: -135.261521 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -512.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.000839 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.019 local terms energy: -136.186572 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -506.848786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.062481 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.052 local terms energy: -120.900766 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -465.225580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.225580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.803108 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -128.873 Base-Backbone interact. energy: 0.227 local terms energy: -110.616759 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -9.468 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -409.099948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.530842 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.501 local terms energy: -106.452223 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -597.060295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478455 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -163.369260 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589657 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.638907 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.064323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368934 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.122 local terms energy: -162.221120 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -548.412797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015332 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.833 local terms energy: -149.573503 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.875818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.875818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.120081 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.007 local terms energy: -134.766622 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.020 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -537.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.797945 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -149.131 Base-Backbone interact. energy: 3.030 local terms energy: -143.961641 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -37.978 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -519.533954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402294 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.492 local terms energy: -141.214104 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -502.946319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849969 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.494 local terms energy: -128.767120 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -35.542 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: 96 Temperature: 1.300000 Total energy: -477.845482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037337 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -135.899 Base-Backbone interact. energy: 1.635 local terms energy: -129.967533 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -432.004748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.004748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.320225 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.532 local terms energy: -122.348951 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -597.029596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095391 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.003 local terms energy: -154.797980 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -595.686184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.388198 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.000 local terms energy: -163.947459 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.785 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -595.509785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102091 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -170.891617 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -548.064558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.092836 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -149.716 Base-Backbone interact. energy: -1.175 local terms energy: -142.513157 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.269 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -547.258446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569086 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.483 local terms energy: -137.782270 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -37.663 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -506.264208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893392 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.333 local terms energy: -140.564349 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.328 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -534.931261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.931261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346938 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.840 local terms energy: -141.305343 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -40.731 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -506.159475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143122 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -136.916 Base-Backbone interact. energy: -0.799 local terms energy: -131.185018 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -509.927277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455677 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -134.856 Base-Backbone interact. energy: -1.256 local terms energy: -127.510106 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.031 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -437.275623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.862225 (E_RNA) where: Base-Base interactions energy: -323.232 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.276 local terms energy: -125.354624 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 11.587 (S_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: 98 Temperature: 0.900000 Total energy: -597.480316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600744 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.451304 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -594.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239925 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.043 local terms energy: -158.472078 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.206 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -584.254159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430324 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.176 local terms energy: -156.423682 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -554.568182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794821 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.042 local terms energy: -137.559324 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -520.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.671358 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -139.124 Base-Backbone interact. energy: 1.773 local terms energy: -135.904370 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.234118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.314857 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -139.514 Base-Backbone interact. energy: -1.579 local terms energy: -134.735403 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.479 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -523.195356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803161 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -135.350 Base-Backbone interact. energy: 0.522 local terms energy: -148.779824 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.475796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.633290 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.284 local terms energy: -138.858341 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -493.923265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940996 (E_RNA) where: Base-Base interactions energy: -357.860 where: short stacking energy: -140.109 Base-Backbone interact. energy: 0.689 local terms energy: -140.769766 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -429.821252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.776172 (E_RNA) where: Base-Base interactions energy: -319.838 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.432 local terms energy: -118.506536 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -594.841741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155040 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.001 local terms energy: -171.422028 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -592.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656009 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.041 local terms energy: -166.775018 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.158 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -588.742389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943882 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.668231 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -543.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718231 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.957 local terms energy: -142.062897 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -541.350751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005093 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.023 local terms energy: -145.604979 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -40.007 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: 99 Temperature: 1.150000 Total energy: -544.544767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.841458 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -149.552 Base-Backbone interact. energy: 0.647 local terms energy: -143.785719 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -518.187245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.187245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599593 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.123 local terms energy: -133.481056 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -513.482441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231196 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -140.382 Base-Backbone interact. energy: 3.233 local terms energy: -144.244764 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -501.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597111 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.975 local terms energy: -130.105081 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -443.608536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529780 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.874 local terms energy: -110.531388 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -598.415547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836989 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.577 local terms energy: -161.621434 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -593.098205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763504 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.048 local terms energy: -163.443160 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -593.406090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557737 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.006 local terms energy: -158.432302 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -538.218226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765013 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.173 local terms energy: -144.830550 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -535.700199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.700199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.093090 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.372 local terms energy: -135.285014 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.930 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -542.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945813 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.218 local terms energy: -145.987139 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -511.553170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546616 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -135.793 Base-Backbone interact. energy: 2.012 local terms energy: -147.274302 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.986 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -520.407815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408679 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -141.384 Base-Backbone interact. energy: 1.217 local terms energy: -126.393903 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -39.597 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -501.688573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255092 (E_RNA) where: Base-Base interactions energy: -368.457 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.687 local terms energy: -136.110869 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -427.395579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.918411 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.525 local terms energy: -109.026967 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.786723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100679 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.005 local terms energy: -159.628272 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.980853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374165 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.015 local terms energy: -160.827214 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.616235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215889 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.003 local terms energy: -162.821435 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.857 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -538.281291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007421 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -148.063 Base-Backbone interact. energy: 1.316 local terms energy: -141.328941 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -546.795211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154914 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -148.984 Base-Backbone interact. energy: -1.718 local terms energy: -131.445896 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -520.706060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062850 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -148.339 Base-Backbone interact. energy: 0.303 local terms energy: -137.486974 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -512.676618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.303094 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -138.581 Base-Backbone interact. energy: 0.170 local terms energy: -137.171691 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -526.757670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587873 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -143.181 Base-Backbone interact. energy: 0.473 local terms energy: -141.448436 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -38.692 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -508.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.202761 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -137.629 Base-Backbone interact. energy: -1.092 local terms energy: -125.946328 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -39.600 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -431.952313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.952313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.043871 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.758 local terms energy: -115.447759 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.567832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721617 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.017 local terms energy: -162.567127 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -593.271929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.271929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523480 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.000 local terms energy: -165.808607 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.755 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -592.703204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086922 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.199 local terms energy: -160.274780 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -539.282437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049446 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -146.289 Base-Backbone interact. energy: -1.098 local terms energy: -148.980795 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -548.721047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248340 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -153.957 Base-Backbone interact. energy: 0.468 local terms energy: -147.600519 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -520.008097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.692139 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.090 local terms energy: -134.011980 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.367 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -529.134121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.419748 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -145.693 Base-Backbone interact. energy: -1.389 local terms energy: -143.541990 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -521.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.853389 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.287 local terms energy: -143.899365 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -520.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675162 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.589 local terms energy: -140.532210 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -426.527390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650395 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.280 local terms energy: -111.264587 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -604.878270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063026 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.007 local terms energy: -171.320685 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -48.525 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: 103 Temperature: 0.950000 Total energy: -593.185982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412966 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -164.029848 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -584.431769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592299 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.239 local terms energy: -165.075007 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -559.921995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586413 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -150.729 Base-Backbone interact. energy: 2.803 local terms energy: -149.250327 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -42.789 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -531.098356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.098356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499981 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -147.935 Base-Backbone interact. energy: 1.842 local terms energy: -138.463212 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -532.197168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.197168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.181585 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.635 local terms energy: -138.983701 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -40.397 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -496.484783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.234468 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.308 local terms energy: -140.856809 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.750 (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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -517.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731106 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.630 local terms energy: -129.993429 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -492.812340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.986313 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.077 local terms energy: -120.859662 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -35.386 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -417.490599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.490599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519339 (E_RNA) where: Base-Base interactions energy: -315.630 where: short stacking energy: -121.358 Base-Backbone interact. energy: -1.035 local terms energy: -108.854318 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.474101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.474101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.155556 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.000 local terms energy: -164.785034 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.886 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.147290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456888 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.002 local terms energy: -162.558153 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.295603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761687 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.000 local terms energy: -167.512537 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -552.151730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055747 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -151.029 Base-Backbone interact. energy: 0.325 local terms energy: -144.361910 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -42.266 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -552.811314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578746 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -145.306 Base-Backbone interact. energy: -1.267 local terms energy: -148.555479 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.726 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.016947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957117 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.929 local terms energy: -134.928318 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -533.695834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498621 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.503 local terms energy: -141.009281 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -504.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.231374 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.186 local terms energy: -127.047705 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -502.370700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541921 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -138.088 Base-Backbone interact. energy: 2.338 local terms energy: -126.412797 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -434.612341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.612341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.138966 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.370 local terms energy: -111.524320 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 9.527 (S_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: 105 Temperature: 0.900000 Total energy: -611.005925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090168 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -163.140628 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -597.817927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028172 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.000 local terms energy: -158.812592 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.852 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -595.633756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902174 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.865 local terms energy: -158.670981 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.442 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -562.392220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662545 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -158.970 Base-Backbone interact. energy: 1.026 local terms energy: -139.632382 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.430 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -556.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931102 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -144.964 Base-Backbone interact. energy: 0.077 local terms energy: -149.088339 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -541.880323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339309 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.162 local terms energy: -147.370673 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -529.820481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526594 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.241 local terms energy: -140.339754 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -493.387191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207101 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.153 local terms energy: -127.733321 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -39.230 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -502.590113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675974 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -131.515 Base-Backbone interact. energy: 0.631 local terms energy: -136.287048 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -421.773540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.773540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523707 (E_RNA) where: Base-Base interactions energy: -309.561 where: short stacking energy: -118.316 Base-Backbone interact. energy: -0.259 local terms energy: -118.703666 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.557589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693502 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -165.108920 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.810509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897690 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.982368 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.183089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371403 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.003 local terms energy: -152.664154 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661620 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -159.305 Base-Backbone interact. energy: -1.546 local terms energy: -145.981540 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -42.310 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -545.785376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214342 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -147.038 Base-Backbone interact. energy: -1.063 local terms energy: -135.545447 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -541.242532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.242532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.231572 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.118 local terms energy: -143.983823 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.723 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: 106 Temperature: 1.200000 Total energy: -516.417544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771891 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.787 local terms energy: -140.571685 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -525.927977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304953 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.237 local terms energy: -140.878774 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -497.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272334 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -134.623 Base-Backbone interact. energy: 0.511 local terms energy: -120.366052 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -33.170 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: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -401.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.061761 (E_RNA) where: Base-Base interactions energy: -296.553 where: short stacking energy: -111.087 Base-Backbone interact. energy: -1.085 local terms energy: -115.423607 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 11.659 (S_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: 107 Temperature: 0.900000 Total energy: -606.449555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501282 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.092576 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -596.974677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074395 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.005 local terms energy: -165.614809 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -52.214 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: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.922862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304256 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.003 local terms energy: -157.228717 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -556.677008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.140500 (E_RNA) where: Base-Base interactions energy: -410.382 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.044 local terms energy: -146.714867 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -537.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199281 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.903 local terms energy: -135.942968 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.280 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -518.972126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.534710 (E_RNA) where: Base-Base interactions energy: -379.968 where: short stacking energy: -136.738 Base-Backbone interact. energy: 7.389 local terms energy: -148.302604 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -542.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911884 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.196 local terms energy: -148.452335 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -499.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616882 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -131.273 Base-Backbone interact. energy: 0.923 local terms energy: -132.906818 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -486.628245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.923947 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.150 local terms energy: -140.100035 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -422.519313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.519313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.252089 (E_RNA) where: Base-Base interactions energy: -317.990 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.315 local terms energy: -114.946869 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -31.538 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: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -600.091740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250520 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.617 local terms energy: -159.828686 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100331 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.000 local terms energy: -162.923888 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -53.230 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -588.774017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040902 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.755367 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.519914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927626 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -144.571 Base-Backbone interact. energy: 0.179 local terms energy: -148.900656 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -538.602617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404641 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.557 local terms energy: -137.574115 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.403 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -543.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221537 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -144.478 Base-Backbone interact. energy: 0.155 local terms energy: -138.593715 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.238125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.238125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115598 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.050 local terms energy: -138.442668 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -35.982 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -516.730456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426635 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.634 local terms energy: -132.291470 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.696 (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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -439.749193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.749193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245088 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.835 local terms energy: -126.677413 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 7.496 (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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -467.247246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.247246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692196 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.272 local terms energy: -119.633217 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -595.228647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861783 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.000 local terms energy: -160.126326 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.776 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.879332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312910 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.002 local terms energy: -157.315980 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.997 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -588.894956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525075 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.003 local terms energy: -166.833546 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -52.100 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -555.812683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010254 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.253 local terms energy: -147.425217 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -547.944538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715174 (E_RNA) where: Base-Base interactions energy: -394.116 where: short stacking energy: -150.088 Base-Backbone interact. energy: -1.218 local terms energy: -154.380734 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -533.301926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.301926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896263 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -147.391 Base-Backbone interact. energy: -1.507 local terms energy: -145.729017 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -517.813260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.813260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.330522 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.238 local terms energy: -133.962175 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -496.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990196 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.293 local terms energy: -131.268334 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -425.734274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.734274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.452439 (E_RNA) where: Base-Base interactions energy: -317.986 where: short stacking energy: -120.541 Base-Backbone interact. energy: 1.206 local terms energy: -115.729033 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -497.249790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170211 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.173 local terms energy: -129.063419 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -614.586468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.586468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630442 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.591 local terms energy: -174.762801 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -603.795895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198272 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.000 local terms energy: -164.684659 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.402 (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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -591.560399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730194 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.002 local terms energy: -157.973726 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -550.509980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321605 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -151.733 Base-Backbone interact. energy: -1.676 local terms energy: -134.434862 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -38.163 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -531.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.754008 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -145.959 Base-Backbone interact. energy: -1.175 local terms energy: -141.227752 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -536.439200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.439200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.537649 (E_RNA) where: Base-Base interactions energy: -403.086 where: short stacking energy: -148.972 Base-Backbone interact. energy: 5.390 local terms energy: -139.840681 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -512.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925656 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -141.359 Base-Backbone interact. energy: 1.123 local terms energy: -127.343964 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -511.733364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.733364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074615 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.477 local terms energy: -122.488227 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.243429 (E_RNA) where: Base-Base interactions energy: -367.905 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.115 local terms energy: -127.223451 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -425.080175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.080175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849035 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.310 local terms energy: -101.744192 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -607.094284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342747 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.002 local terms energy: -171.462418 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -595.283430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.283430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636327 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.013 local terms energy: -155.143121 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -580.241309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693733 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.254 Base-Backbone interact. energy: 0.835 local terms energy: -149.210417 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986623 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -150.180 Base-Backbone interact. energy: 4.009 local terms energy: -144.377911 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.939058 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.595 local terms energy: -141.864068 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.959 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -533.821826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054675 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.671 local terms energy: -131.306850 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -39.057 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -527.622923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966447 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -138.762 Base-Backbone interact. energy: 2.922 local terms energy: -142.996585 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.498 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -503.514762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.514762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001055 (E_RNA) where: Base-Base interactions energy: -371.770 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.124 local terms energy: -134.355305 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -36.257 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.901921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.260634 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.979 local terms energy: -134.907924 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -425.468111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.468111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.441270 (E_RNA) where: Base-Base interactions energy: -314.980 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.183 local terms energy: -115.872955 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 4.973 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -604.555249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781230 (E_RNA) where: Base-Base interactions energy: -443.904 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.000 local terms energy: -160.876850 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.833 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -599.416735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493917 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.321 local terms energy: -172.203002 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.628682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785465 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.002 local terms energy: -158.163130 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -555.761394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289452 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.343 local terms energy: -136.642834 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -528.409064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051210 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.783 local terms energy: -134.448678 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -530.660610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365690 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -142.301 Base-Backbone interact. energy: 2.383 local terms energy: -144.084888 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -40.885 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -516.329953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.329953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620393 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.542 local terms energy: -133.318970 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -504.185326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990909 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.601 local terms energy: -135.731539 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -425.141133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.141133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.339272 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -108.537 Base-Backbone interact. energy: 0.588 local terms energy: -113.851673 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -492.553293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.553293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375313 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.706 local terms energy: -122.046105 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -35.754 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -598.527307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724152 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.042 local terms energy: -162.549448 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214879 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.165 local terms energy: -159.354175 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -585.939988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028638 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.156 local terms energy: -161.489964 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -540.686102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389303 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -148.249 Base-Backbone interact. energy: 0.177 local terms energy: -145.427867 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.551 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -532.072706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.072706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634341 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.073 local terms energy: -142.296455 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -40.365 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -523.020398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.020398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284564 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.848 local terms energy: -142.807160 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.993 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -511.701789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142931 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.441 local terms energy: -137.945510 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -506.541133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328852 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -137.658 Base-Backbone interact. energy: 2.380 local terms energy: -132.115544 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.199 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -438.360254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.360254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.485544 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -123.615 Base-Backbone interact. energy: 0.105 local terms energy: -119.803187 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -481.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.653318 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.711 local terms energy: -119.603253 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 4.822 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.145274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356758 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.004 local terms energy: -166.704518 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -52.179 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -596.947735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183309 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.001 local terms energy: -165.056906 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -590.640076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921999 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -154.082053 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.440 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -536.749040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760767 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.595 local terms energy: -138.159662 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -550.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933825 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -144.632 Base-Backbone interact. energy: -1.598 local terms energy: -153.088342 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -514.533288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085824 (E_RNA) where: Base-Base interactions energy: -373.511 where: short stacking energy: -134.644 Base-Backbone interact. energy: 2.396 local terms energy: -143.970747 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -39.270 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -526.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.544381 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.138 local terms energy: -136.622466 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -499.206315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490535 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -133.237 Base-Backbone interact. energy: -1.108 local terms energy: -129.766551 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -38.279 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: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -495.733876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271566 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -133.027 Base-Backbone interact. energy: 0.268 local terms energy: -135.331512 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -423.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.770015 (E_RNA) where: Base-Base interactions energy: -314.708 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.022 local terms energy: -115.782559 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.920225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343061 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.397679 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.385469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478678 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.000 local terms energy: -158.980034 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -589.917975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300189 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.538691 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -536.325552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844448 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -144.893 Base-Backbone interact. energy: 4.921 local terms energy: -138.387747 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -532.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293177 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.366 local terms energy: -137.374156 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -536.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979818 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -143.717 Base-Backbone interact. energy: 4.432 local terms energy: -145.580276 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.671 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -504.252150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691635 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -138.478 Base-Backbone interact. energy: 0.369 local terms energy: -125.559835 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -502.831190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.825135 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.146 local terms energy: -130.176622 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -489.598998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.019334 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.550 local terms energy: -118.905167 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.034 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -432.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.070635 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -117.521 Base-Backbone interact. energy: 0.918 local terms energy: -116.591684 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -605.427346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493298 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.600285 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -596.837571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285432 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.290 local terms energy: -164.209530 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -581.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834234 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.806709 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -560.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215306 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -149.595 Base-Backbone interact. energy: 2.186 local terms energy: -149.476372 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -544.792305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980160 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -147.882 Base-Backbone interact. energy: -1.055 local terms energy: -147.511061 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.209 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -538.081307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654431 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -139.533 Base-Backbone interact. energy: -1.507 local terms energy: -155.503725 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -522.702911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418506 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.867 local terms energy: -129.862946 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -512.680377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.680377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994990 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -136.791 Base-Backbone interact. energy: -1.838 local terms energy: -134.099280 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.312 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: 116 Temperature: 1.300000 Total energy: -465.273732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.395019 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -121.150 Base-Backbone interact. energy: -1.703 local terms energy: -134.806737 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.533 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -417.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.559424 (E_RNA) where: Base-Base interactions energy: -310.394 where: short stacking energy: -108.022 Base-Backbone interact. energy: 0.225 local terms energy: -119.390692 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 11.825 (S_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: 117 Temperature: 0.900000 Total energy: -612.215304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247411 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.041 local terms energy: -173.755243 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.452832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552849 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.073986 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -589.451012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537145 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.574 local terms energy: -157.942777 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -558.750900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997949 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.344 local terms energy: -142.915692 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -548.325568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409348 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -153.427 Base-Backbone interact. energy: 0.287 local terms energy: -146.374208 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -40.379 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -524.341050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513257 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.159 local terms energy: -128.023987 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.266 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -537.873901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563379 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.392 local terms energy: -138.579770 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.342 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -504.821611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.821611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407868 (E_RNA) where: Base-Base interactions energy: -364.105 where: short stacking energy: -132.430 Base-Backbone interact. energy: 0.303 local terms energy: -142.605727 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -473.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337785 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -124.733 Base-Backbone interact. energy: -1.163 local terms energy: -119.799308 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -405.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.255294 (E_RNA) where: Base-Base interactions energy: -303.995 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.521 local terms energy: -110.739057 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -597.730981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021392 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.004 local terms energy: -164.544020 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.074 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -592.334581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452604 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.004 local terms energy: -156.303145 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -591.188896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234913 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.000 local terms energy: -162.984601 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.155 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -557.777140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237761 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.697 local terms energy: -142.543538 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -534.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601513 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -147.283 Base-Backbone interact. energy: 0.414 local terms energy: -134.842238 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 2.506 (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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -534.220375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948545 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.230 local terms energy: -133.113942 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.275 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -530.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.965893 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.058 local terms energy: -134.827463 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -38.714 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -499.889969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949044 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -147.210 Base-Backbone interact. energy: 1.545 local terms energy: -128.070659 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -496.447086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.305180 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.574 local terms energy: -130.061284 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -408.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.784024 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -112.363 Base-Backbone interact. energy: -1.350 local terms energy: -119.106552 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763499 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.000 local terms energy: -165.427434 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.324 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -596.785052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939467 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.122 local terms energy: -163.595351 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -586.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210971 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.450 local terms energy: -159.955798 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.064 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -544.901874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079748 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -143.008 Base-Backbone interact. energy: 1.282 local terms energy: -146.699581 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.108 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -544.477422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464241 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.543 local terms energy: -134.676725 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -540.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093542 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.779 local terms energy: -151.280615 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -41.725 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -528.073400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.073400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388670 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.388 local terms energy: -139.400175 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.483 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -496.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681433 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.709 local terms energy: -126.299624 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -490.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.472922 (E_RNA) where: Base-Base interactions energy: -370.662 where: short stacking energy: -135.745 Base-Backbone interact. energy: 3.753 local terms energy: -125.563846 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -36.295 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -427.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.619070 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.604 local terms energy: -108.584523 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -606.864411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948944 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.838938 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.181 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -607.341454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623073 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -168.621884 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -586.726690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818645 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.004 local terms energy: -159.932739 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -538.622378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071591 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -153.253 Base-Backbone interact. energy: 0.298 local terms energy: -137.167059 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.183926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170110 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -152.324 Base-Backbone interact. energy: 0.161 local terms energy: -141.921778 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -523.529753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.529753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942913 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -141.289 Base-Backbone interact. energy: 0.553 local terms energy: -143.797804 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -520.701983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.701983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019681 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -142.719 Base-Backbone interact. energy: 0.048 local terms energy: -127.667247 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -38.397 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -495.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.513620 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.832 local terms energy: -122.178411 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -37.347 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -496.361962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.361962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.058937 (E_RNA) where: Base-Base interactions energy: -365.160 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.403 local terms energy: -132.494959 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -408.722782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.082534 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.831 local terms energy: -98.961075 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -597.480380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.587747 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.164 local terms energy: -165.781223 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.346752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542596 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.239 local terms energy: -162.420219 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.267 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -585.671712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.994041 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.003 local terms energy: -159.482885 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -550.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277764 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.679 local terms energy: -143.092744 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.264 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -544.844597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953041 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -146.870 Base-Backbone interact. energy: 0.832 local terms energy: -144.748784 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -41.270 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -529.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.579798 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -141.162 Base-Backbone interact. energy: 1.144 local terms energy: -137.160717 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -39.494 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -541.795066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138679 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.025 local terms energy: -140.546397 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -508.218800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652438 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.524 local terms energy: -128.574718 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.232 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -508.297879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.590692 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -136.502 Base-Backbone interact. energy: 0.456 local terms energy: -142.688327 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.553 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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -400.537417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.537417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.411148 (E_RNA) where: Base-Base interactions energy: -306.555 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.708 local terms energy: -100.148465 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 6.874 (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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.378788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519499 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.000 local terms energy: -166.701053 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -589.350328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.350328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609857 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.004 local terms energy: -156.053137 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.957 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -587.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252363 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -160.772594 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.357 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -565.693299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203194 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -151.795 Base-Backbone interact. energy: 1.208 local terms energy: -148.456040 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -535.368264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.637823 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.509 local terms energy: -150.743810 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -39.569 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -537.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.042123 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -145.800 Base-Backbone interact. energy: 0.628 local terms energy: -139.985070 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -528.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.688734 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.475 local terms energy: -128.497442 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -501.775558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.969281 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.313 local terms energy: -127.962856 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -394.298536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768008 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -100.017 Base-Backbone interact. energy: 0.060 local terms energy: -106.147879 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -489.868209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.868209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.594915 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -137.790 Base-Backbone interact. energy: 3.026 local terms energy: -121.553144 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.556442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.556442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796733 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.082 local terms energy: -170.823035 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551105 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.004 local terms energy: -164.891774 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -582.308593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598212 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.045 local terms energy: -156.251458 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -47.429 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: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -554.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692283 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.286 local terms energy: -147.314670 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -531.093546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.093546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857563 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -139.304 Base-Backbone interact. energy: -1.600 local terms energy: -147.691504 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -36.955 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: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -525.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401715 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.526 local terms energy: -138.050371 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.056243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.840610 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.353 local terms energy: -139.289556 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.784 (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: 123 Temperature: 1.250000 Total energy: -500.779315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.593673 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -136.655 Base-Backbone interact. energy: 3.076 local terms energy: -131.501492 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -37.889 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -400.233009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.233009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.501952 (E_RNA) where: Base-Base interactions energy: -296.545 where: short stacking energy: -115.254 Base-Backbone interact. energy: 1.937 local terms energy: -114.894205 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -489.058161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.058161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544406 (E_RNA) where: Base-Base interactions energy: -363.546 where: short stacking energy: -135.216 Base-Backbone interact. energy: 0.843 local terms energy: -128.840997 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -37.748 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.428624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830107 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.289 local terms energy: -172.803682 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -608.611657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014685 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.002 local terms energy: -169.626007 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -558.020392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.020392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239739 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -153.643 Base-Backbone interact. energy: 0.753 local terms energy: -144.003662 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -584.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451189 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.735498 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -50.379 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -542.196271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673287 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.354 local terms energy: -144.567956 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.216 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -534.497164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.497164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605715 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.135 local terms energy: -150.340638 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -501.917745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520512 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -133.148 Base-Backbone interact. energy: 0.516 local terms energy: -140.286489 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.620 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -507.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349482 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -139.475 Base-Backbone interact. energy: -1.041 local terms energy: -127.958104 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.400 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.923595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.905074 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.394 local terms energy: -133.730317 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -394.074366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.016987 (E_RNA) where: Base-Base interactions energy: -292.660 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.047 local terms energy: -109.310177 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -607.343882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711358 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.001 local terms energy: -169.468485 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -571.545902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800446 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -152.373 Base-Backbone interact. energy: 1.325 local terms energy: -156.719164 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -599.722630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936166 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -156.310494 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -584.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442392 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -161.199 Base-Backbone interact. energy: 0.956 local terms energy: -154.974124 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -537.996964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710130 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.959 local terms energy: -142.057599 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -41.323 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -517.139275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.233459 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -140.414 Base-Backbone interact. energy: 0.092 local terms energy: -127.232647 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -40.328 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -508.062986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.062986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148604 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.515 local terms energy: -131.505995 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -528.843694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018800 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -139.574 Base-Backbone interact. energy: 2.791 local terms energy: -134.896060 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -481.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.419037 (E_RNA) where: Base-Base interactions energy: -358.706 where: short stacking energy: -131.278 Base-Backbone interact. energy: 2.785 local terms energy: -128.498254 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -393.378962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.679344 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -100.361 Base-Backbone interact. energy: -1.053 local terms energy: -110.693344 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.993675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208287 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.362 local terms energy: -170.057185 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -569.620294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840062 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.297 local terms energy: -158.264504 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.657 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -591.978473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120499 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.894438 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -589.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530613 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.704 local terms energy: -148.941156 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -537.835012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528059 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -140.644 Base-Backbone interact. energy: -1.362 local terms energy: -136.689289 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -534.611173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730201 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.922 local terms energy: -141.071154 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -524.229623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648520 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.895 local terms energy: -126.871761 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -35.566 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -489.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419191 (E_RNA) where: Base-Base interactions energy: -367.205 where: short stacking energy: -139.181 Base-Backbone interact. energy: 2.972 local terms energy: -129.186147 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 3.523 (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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -478.909708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699910 (E_RNA) where: Base-Base interactions energy: -346.353 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.894 local terms energy: -138.819889 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -370.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684170 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.410 local terms energy: -110.185205 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -603.120718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598741 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.000 local terms energy: -170.166923 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.238 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: 127 Temperature: 0.950000 Total energy: -599.433387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761904 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.165 local terms energy: -161.464517 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -553.437325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.311183 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.605 local terms energy: -138.225232 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -35.659 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.408947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628250 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.001 local terms energy: -156.316179 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -527.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.527791 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.161 local terms energy: -146.448654 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -533.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356510 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.746 local terms energy: -139.302793 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -35.138 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -521.883361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.291195 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -144.901 Base-Backbone interact. energy: -1.887 local terms energy: -137.861066 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -502.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225542 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.187 local terms energy: -129.960326 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -494.396293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486755 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.129 local terms energy: -119.468687 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -400.540105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.540105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.214556 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -103.776 Base-Backbone interact. energy: -0.223 local terms energy: -120.560684 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.130 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -604.190479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431032 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.005 local terms energy: -169.260232 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -599.704086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.227858 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.696 local terms energy: -166.473605 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.867904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019159 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.000 local terms energy: -162.542217 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -547.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915128 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -153.214 Base-Backbone interact. energy: 0.796 local terms energy: -145.474564 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -540.804815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568639 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -148.149 Base-Backbone interact. energy: 0.606 local terms energy: -151.874125 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -541.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326646 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -145.772 Base-Backbone interact. energy: 0.135 local terms energy: -139.018247 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.708 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -519.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214907 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.387 local terms energy: -138.673991 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -42.544 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -498.110516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701472 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.514 local terms energy: -123.097688 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -497.462834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716284 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.510 local terms energy: -134.175733 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -411.300039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.035132 (E_RNA) where: Base-Base interactions energy: -304.826 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.975 local terms energy: -111.234371 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -599.010108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106602 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.122 local terms energy: -164.506597 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -596.397813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571315 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.000 local terms energy: -162.988743 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -604.308908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474140 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.001 local terms energy: -155.122187 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -547.640751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.640751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438742 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.176 local terms energy: -137.446527 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -527.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770612 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -145.646 Base-Backbone interact. energy: 1.178 local terms energy: -135.739861 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -534.546211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.262649 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -142.004 Base-Backbone interact. energy: 0.479 local terms energy: -141.963628 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -515.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691336 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -138.572 Base-Backbone interact. energy: -1.515 local terms energy: -131.491130 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.680 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -503.193064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103810 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -140.744 Base-Backbone interact. energy: -1.599 local terms energy: -136.535612 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -508.862940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706398 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -146.394 Base-Backbone interact. energy: 0.271 local terms energy: -128.824078 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -402.339351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.339351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.291369 (E_RNA) where: Base-Base interactions energy: -309.463 where: short stacking energy: -110.492 Base-Backbone interact. energy: -1.385 local terms energy: -99.443238 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.795877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047623 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.005 local terms energy: -164.708969 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.099802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.281976 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.122 local terms energy: -163.942979 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.714 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.175826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339975 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.047 local terms energy: -162.675235 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.357922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593626 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.377 local terms energy: -142.624326 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.740028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922342 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -150.389 Base-Backbone interact. energy: 0.814 local terms energy: -155.209574 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -41.862 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -525.911054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444357 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -144.732 Base-Backbone interact. energy: 1.101 local terms energy: -118.623832 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -528.844052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545409 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -143.859 Base-Backbone interact. energy: 0.040 local terms energy: -136.284324 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -502.643560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647325 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -137.092 Base-Backbone interact. energy: -1.074 local terms energy: -131.984258 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -508.059745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741165 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.873 local terms energy: -135.011097 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -415.408084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791579 (E_RNA) where: Base-Base interactions energy: -310.010 where: short stacking energy: -106.738 Base-Backbone interact. energy: 0.226 local terms energy: -110.007076 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.160594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302469 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.004 local terms energy: -167.890593 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.987510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205455 (E_RNA) where: Base-Base interactions energy: -444.999 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.205693 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.730454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872471 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.029 local terms energy: -165.262511 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -548.397355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.333300 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.215 local terms energy: -143.734292 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -39.836 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -547.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814242 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.657 local terms energy: -148.844411 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -42.403 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -534.274686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840065 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.432 local terms energy: -133.597139 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -37.055 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -526.031688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.031688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374340 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.910 local terms energy: -129.435519 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -509.907868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195164 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.294 local terms energy: -131.983414 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.629598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.629598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016565 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.523 local terms energy: -140.711707 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -34.889 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -391.447627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613610 (E_RNA) where: Base-Base interactions energy: -284.787 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.186 local terms energy: -112.640325 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.013775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186379 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.003 local terms energy: -162.948550 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.173 (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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -592.533565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634721 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.002 local terms energy: -158.526742 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.227744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.227744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498442 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.003 local terms energy: -162.692479 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -548.103512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835068 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -145.385 Base-Backbone interact. energy: 0.792 local terms energy: -150.855355 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -541.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845454 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.934 local terms energy: -140.277246 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -537.292709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234429 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -141.051 Base-Backbone interact. energy: 1.664 local terms energy: -141.345887 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -516.695002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.092937 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.726 local terms energy: -138.482501 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -39.408 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.168097 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -124.509 Base-Backbone interact. energy: -0.742 local terms energy: -139.036719 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -485.774559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.774559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383732 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -127.157 Base-Backbone interact. energy: 0.644 local terms energy: -127.036690 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -396.443898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.249089 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -102.395 Base-Backbone interact. energy: 1.480 local terms energy: -99.722209 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -602.161199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528255 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.003 local terms energy: -163.490095 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.125216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231191 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.000 local terms energy: -167.758944 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -595.150551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283795 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.051 local terms energy: -165.560669 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -553.451359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861579 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.059 local terms energy: -144.848800 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -541.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097612 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -141.828 Base-Backbone interact. energy: -1.676 local terms energy: -143.114406 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -523.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742300 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -131.388 Base-Backbone interact. energy: 0.814 local terms energy: -147.407676 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -513.958377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934154 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -143.104 Base-Backbone interact. energy: 2.432 local terms energy: -131.107195 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -37.938 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -509.131170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.934809 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.141 local terms energy: -127.789488 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.362 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -494.086144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.086144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219863 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.225 local terms energy: -123.142586 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -409.641417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.588375 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -101.425 Base-Backbone interact. energy: 0.158 local terms energy: -109.015453 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.758694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111017 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.000 local terms energy: -162.377757 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016965 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -166.700892 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.309632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320739 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.000 local terms energy: -159.745269 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -543.472977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017725 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -140.894 Base-Backbone interact. energy: -1.056 local terms energy: -143.828762 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -550.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.868084 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.476 local terms energy: -148.131905 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.292 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -518.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510544 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -137.626 Base-Backbone interact. energy: 0.040 local terms energy: -140.119013 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -501.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971447 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.627 local terms energy: -125.925078 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -34.215 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -521.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.810630 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.470 local terms energy: -128.753542 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -38.935 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -487.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735602 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -132.071 Base-Backbone interact. energy: 4.214 local terms energy: -127.509995 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -416.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.181004 (E_RNA) where: Base-Base interactions energy: -293.953 where: short stacking energy: -106.604 Base-Backbone interact. energy: 0.753 local terms energy: -129.981562 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.237928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360102 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.211 local terms energy: -155.068687 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -596.442627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691822 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.007 local terms energy: -160.254898 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.641290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752014 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.000 local terms energy: -161.558065 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -549.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350928 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.529 local terms energy: -142.475084 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.060 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -544.080560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720027 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.954 local terms energy: -136.867807 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -41.474 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -533.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786469 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.502 local terms energy: -135.049642 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -506.349144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.204455 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.933 local terms energy: -136.510383 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 3.855 (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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -521.770698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436704 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.366 local terms energy: -128.590519 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -508.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162741 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.382 local terms energy: -126.500471 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -423.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.368008 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -109.794 Base-Backbone interact. energy: -1.634 local terms energy: -113.867874 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780587 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.328488 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.807120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128438 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.001 local terms energy: -165.554366 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.173 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -556.384212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929379 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -152.163 Base-Backbone interact. energy: 1.715 local terms energy: -139.351972 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -587.205452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332136 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.001 local terms energy: -166.498304 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.623715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937193 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -139.066 Base-Backbone interact. energy: 1.515 local terms energy: -146.969916 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -38.631 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -552.240600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617255 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.788 local terms energy: -150.141765 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -511.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.907795 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -142.373 Base-Backbone interact. energy: 1.824 local terms energy: -129.264844 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -519.474300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157458 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.443 local terms energy: -146.839676 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -494.160251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.449876 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -137.365 Base-Backbone interact. energy: 2.111 local terms energy: -134.426110 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -404.327328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.327328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.192663 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.428 local terms energy: -114.928238 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353847 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.000 local terms energy: -170.019802 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -560.325319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890173 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -153.181 Base-Backbone interact. energy: -1.687 local terms energy: -155.745557 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -42.134 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.880077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077319 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.005 local terms energy: -160.011383 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -555.280997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.280997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617707 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -151.210 Base-Backbone interact. energy: 1.418 local terms energy: -139.732702 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -37.003 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.898929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258716 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.240 local terms energy: -154.348555 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -535.632944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904608 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -148.748 Base-Backbone interact. energy: 0.882 local terms energy: -139.301790 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -532.780182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559884 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.110 local terms energy: -139.356299 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -510.233433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.502478 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -139.091 Base-Backbone interact. energy: 1.716 local terms energy: -126.075780 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.840688 (E_RNA) where: Base-Base interactions energy: -349.786 where: short stacking energy: -122.528 Base-Backbone interact. energy: 0.114 local terms energy: -135.169123 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -410.421071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.421071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.069961 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.589 local terms energy: -115.006058 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -572.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871390 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -152.131 Base-Backbone interact. energy: 0.073 local terms energy: -152.404775 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -589.466471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818505 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -157.984697 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -567.726734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.032746 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.772 local terms energy: -153.936627 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -572.240764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474789 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.013 local terms energy: -154.865233 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.476080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746982 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.005 local terms energy: -145.662523 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.646 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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -532.738433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388219 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -144.273 Base-Backbone interact. energy: 0.408 local terms energy: -134.056020 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -523.638918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338198 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -134.954 Base-Backbone interact. energy: 2.959 local terms energy: -138.419564 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.808 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -515.208485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.158965 (E_RNA) where: Base-Base interactions energy: -386.973 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.631 local terms energy: -128.638968 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -407.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.967696 (E_RNA) where: Base-Base interactions energy: -291.313 where: short stacking energy: -103.809 Base-Backbone interact. energy: -1.039 local terms energy: -122.616049 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -491.266354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935314 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.458 local terms energy: -138.322934 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.669 (S_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: 139 Temperature: 0.900000 Total energy: -564.937572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650269 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.293 local terms energy: -149.253433 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -39.214 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -590.081547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535532 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -148.322571 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -548.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534136 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -147.276 Base-Backbone interact. energy: 2.486 local terms energy: -139.349767 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.454947 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.005 local terms energy: -159.319375 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -575.539073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795943 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.041 local terms energy: -153.035252 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -536.718172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165297 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.373 local terms energy: -136.513174 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -525.359682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.359682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110688 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.680 local terms energy: -139.906648 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.496 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -520.249411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.249411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659540 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.476 local terms energy: -132.625717 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -407.446774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.446774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.827594 (E_RNA) where: Base-Base interactions energy: -301.751 where: short stacking energy: -108.848 Base-Backbone interact. energy: 0.076 local terms energy: -116.152338 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -464.006850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.931955 (E_RNA) where: Base-Base interactions energy: -327.861 where: short stacking energy: -128.443 Base-Backbone interact. energy: 0.695 local terms energy: -139.766213 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.925 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -594.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187987 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.002 local terms energy: -166.343545 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -562.481769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727670 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.011 local terms energy: -146.070271 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -40.812 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: 140 Temperature: 1.000000 Total energy: -597.679294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986095 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.004 local terms energy: -159.267134 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -552.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.903201 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -144.022 Base-Backbone interact. energy: 1.051 local terms energy: -150.803514 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.275 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -576.802947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061361 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.295132 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -537.903010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.903010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467422 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.198 local terms energy: -134.836078 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.326 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: 140 Temperature: 1.200000 Total energy: -510.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595183 (E_RNA) where: Base-Base interactions energy: -376.884 where: short stacking energy: -134.171 Base-Backbone interact. energy: 1.450 local terms energy: -136.114449 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -513.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908228 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -142.636 Base-Backbone interact. energy: 1.552 local terms energy: -129.096322 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.932 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -485.314602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.362476 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -140.787 Base-Backbone interact. energy: 1.616 local terms energy: -134.682042 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 6.048 (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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -375.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.776815 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -94.178 Base-Backbone interact. energy: -1.982 local terms energy: -119.535590 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -594.740353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872735 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.012 local terms energy: -162.359654 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.343 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -596.533951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092760 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.001 local terms energy: -158.461497 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -553.514871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912962 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -151.666 Base-Backbone interact. energy: 2.504 local terms energy: -149.212395 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -39.961 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -585.352818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586240 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.003 local terms energy: -164.256200 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -545.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423234 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.575 local terms energy: -142.079030 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -520.901977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.901977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163458 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -149.617 Base-Backbone interact. energy: 4.549 local terms energy: -136.131093 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -534.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.705086 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -142.796 Base-Backbone interact. energy: 3.056 local terms energy: -131.758033 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -39.217 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -513.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495970 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.963 local terms energy: -130.180341 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -485.676026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.676026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030470 (E_RNA) where: Base-Base interactions energy: -360.570 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.028 local terms energy: -126.432546 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -371.781301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.781301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.068055 (E_RNA) where: Base-Base interactions energy: -284.024 where: short stacking energy: -93.645 Base-Backbone interact. energy: 8.643 local terms energy: -107.686700 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 11.287 (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: 142 Temperature: 0.900000 Total energy: -609.667191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973949 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.001 local terms energy: -169.485179 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -600.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185585 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.041 local terms energy: -162.896162 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -578.604790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682329 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.050 local terms energy: -150.084300 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -552.911026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820869 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -146.232 Base-Backbone interact. energy: 0.226 local terms energy: -152.254729 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.669 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -526.235643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.235643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761290 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.200 local terms energy: -139.537790 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -531.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791898 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.328 local terms energy: -134.424441 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -533.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.655511 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.776 local terms energy: -142.407287 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -512.777610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556309 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.019 local terms energy: -125.049597 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 4.779 (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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -489.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777462 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.055 local terms energy: -111.272479 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -400.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.389012 (E_RNA) where: Base-Base interactions energy: -307.485 where: short stacking energy: -108.757 Base-Backbone interact. energy: 0.941 local terms energy: -105.845182 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.719325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025149 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.000 local terms energy: -167.360823 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.483193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572750 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.000 local terms energy: -163.803498 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -585.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782026 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.458 local terms energy: -161.496095 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -550.428225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365426 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -145.916 Base-Backbone interact. energy: -1.360 local terms energy: -145.752539 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.448 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -522.572737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.572737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.034532 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -148.825 Base-Backbone interact. energy: 0.043 local terms energy: -136.669229 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -535.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404228 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -154.474 Base-Backbone interact. energy: 0.126 local terms energy: -129.750741 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -524.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495151 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -135.151 Base-Backbone interact. energy: 2.096 local terms energy: -139.981397 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -40.180 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -509.110900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.110900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283062 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.509 local terms energy: -128.124183 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -488.643488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566918 (E_RNA) where: Base-Base interactions energy: -366.476 where: short stacking energy: -131.683 Base-Backbone interact. energy: 0.952 local terms energy: -126.042911 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -407.076497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909899 (E_RNA) where: Base-Base interactions energy: -297.877 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.183 local terms energy: -115.849988 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.733092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.147822 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.240 local terms energy: -165.997310 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -48.516 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.687754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725800 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.003 local terms energy: -162.771036 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -578.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024410 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -156.999 Base-Backbone interact. energy: 1.344 local terms energy: -162.879048 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.746 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -544.739668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356232 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -140.296 Base-Backbone interact. energy: 0.420 local terms energy: -146.533782 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.990 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -542.084303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968060 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.217 local terms energy: -136.545422 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -514.241791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826110 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.155 local terms energy: -136.196377 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -35.104 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -532.235824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515017 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -135.808 Base-Backbone interact. energy: -1.366 local terms energy: -143.191953 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -521.333633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242452 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -135.969 Base-Backbone interact. energy: 2.361 local terms energy: -147.988034 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -498.106940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773636 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -134.906 Base-Backbone interact. energy: 0.451 local terms energy: -129.365754 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -412.095346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.095346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.379060 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -108.987 Base-Backbone interact. energy: 0.485 local terms energy: -101.915136 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -602.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992213 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.280 local terms energy: -166.199985 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -594.675863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855103 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.290 local terms energy: -167.159607 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -582.326144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461074 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.004 local terms energy: -157.706377 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -556.686135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.686135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095875 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.275 local terms energy: -138.518197 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -535.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022449 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -140.935 Base-Backbone interact. energy: 0.902 local terms energy: -144.033208 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -41.671 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -536.715959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270315 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -144.088 Base-Backbone interact. energy: 2.457 local terms energy: -144.627452 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -40.533 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -517.872079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132698 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -145.988 Base-Backbone interact. energy: 0.041 local terms energy: -126.628614 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -37.151 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -519.357789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.357789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685380 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.688 local terms energy: -128.064732 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -496.491419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.491419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250370 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.775 local terms energy: -135.575394 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -408.152347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.152347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361101 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -116.031 Base-Backbone interact. energy: -1.477 local terms energy: -103.340439 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -600.081813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171711 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.584 local terms energy: -163.136443 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.787 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.757576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944205 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.575 local terms energy: -170.419397 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.317 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -576.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310125 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.003 local terms energy: -158.003723 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.261 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: 146 Temperature: 1.050000 Total energy: -555.368149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150055 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -148.745 Base-Backbone interact. energy: 0.685 local terms energy: -139.456686 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.223 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -548.430173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160599 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -146.212 Base-Backbone interact. energy: -1.056 local terms energy: -141.927133 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.747 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -519.703897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.703897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559627 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -142.438 Base-Backbone interact. energy: 2.402 local terms energy: -135.241858 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 5.856 (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: 146 Temperature: 1.200000 Total energy: -519.672433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.672433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665758 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.050 local terms energy: -140.132496 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.943 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -519.436356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864881 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.553 local terms energy: -133.255498 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -39.886 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -500.073147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.073147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242827 (E_RNA) where: Base-Base interactions energy: -360.996 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.780 local terms energy: -143.884259 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -410.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.218688 (E_RNA) where: Base-Base interactions energy: -305.042 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.862 local terms energy: -109.510109 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -597.332905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472291 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.042 local terms energy: -168.894602 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.406 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: 147 Temperature: 0.950000 Total energy: -597.934455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339033 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -164.405 Base-Backbone interact. energy: 0.349 local terms energy: -160.276293 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -587.864754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146907 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -156.258 Base-Backbone interact. energy: 0.478 local terms energy: -162.309869 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.271 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -549.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372929 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -146.516 Base-Backbone interact. energy: 0.115 local terms energy: -139.463199 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -540.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790015 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.785 local terms energy: -144.683787 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -40.675 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -515.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101052 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.382 local terms energy: -131.507725 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -528.058467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.977775 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.315 local terms energy: -136.999736 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -508.597013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.609141 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -139.510 Base-Backbone interact. energy: 1.057 local terms energy: -131.163853 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -511.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495161 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.614 local terms energy: -132.263680 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -409.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.441104 (E_RNA) where: Base-Base interactions energy: -307.725 where: short stacking energy: -110.885 Base-Backbone interact. energy: 2.322 local terms energy: -110.292045 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.412825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787453 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.005 local terms energy: -169.370996 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -588.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351713 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.003 local terms energy: -156.323210 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.420 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.271370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737241 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.173 local terms energy: -151.371084 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -36.686 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -577.328586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429375 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.063 local terms energy: -153.638258 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -549.630182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065221 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.256 local terms energy: -137.072091 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.204322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755118 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.980 local terms energy: -133.863195 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -41.211 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -522.175219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764963 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.621 local terms energy: -131.404306 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.075151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.621611 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -144.627 Base-Backbone interact. energy: -2.603 local terms energy: -128.449830 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -506.826217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.122787 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.627 local terms energy: -123.453698 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -401.614554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.242599 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -114.417 Base-Backbone interact. energy: 1.136 local terms energy: -99.351003 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -24.332 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275099 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.001 local terms energy: -165.453844 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.621210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917159 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.814 local terms energy: -157.432036 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.736 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -564.148623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981002 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -152.185 Base-Backbone interact. energy: 2.752 local terms energy: -149.408008 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -541.576658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075654 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.709 local terms energy: -136.108152 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -568.957445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056856 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -162.015 Base-Backbone interact. energy: 0.695 local terms energy: -139.836398 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -538.444506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.977820 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -144.227 Base-Backbone interact. energy: 1.708 local terms energy: -149.335157 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -516.381458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023298 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -141.750 Base-Backbone interact. energy: 0.491 local terms energy: -127.057777 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -514.580661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370172 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -138.626 Base-Backbone interact. energy: 0.317 local terms energy: -133.583448 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -515.505379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845207 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.084 local terms energy: -125.429309 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.512 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -418.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026851 (E_RNA) where: Base-Base interactions energy: -328.014 where: short stacking energy: -111.508 Base-Backbone interact. energy: 0.595 local terms energy: -98.608282 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.889057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072155 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.002 local terms energy: -167.560126 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -593.714704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939533 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.004 local terms energy: -165.559739 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -549.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353706 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.400 local terms energy: -145.902576 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -551.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024108 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.590 local terms energy: -150.203806 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -546.682709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998762 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -152.132 Base-Backbone interact. energy: 0.705 local terms energy: -129.916900 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -564.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599469 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -155.196 Base-Backbone interact. energy: 1.722 local terms energy: -147.886155 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -522.785740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476155 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -147.686 Base-Backbone interact. energy: 0.171 local terms energy: -137.466437 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -508.806811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.502444 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -139.858 Base-Backbone interact. energy: 2.524 local terms energy: -137.955250 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.923 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -489.963400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.204432 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.008 local terms energy: -127.536698 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -367.565667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.254314 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.496 local terms energy: -108.006480 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -599.713659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045781 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.004 local terms energy: -165.348739 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -603.504880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869656 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.000 local terms energy: -163.421624 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -563.044961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496688 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.944 local terms energy: -148.816662 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -554.566029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870591 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.854 local terms energy: -138.190756 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -546.127654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711201 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -151.343 Base-Backbone interact. energy: 0.203 local terms energy: -144.730904 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -41.995 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -571.964695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111270 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.123 local terms energy: -156.674278 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.270 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.813713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282638 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.422 local terms energy: -152.123295 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -494.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063083 (E_RNA) where: Base-Base interactions energy: -368.915 where: short stacking energy: -136.213 Base-Backbone interact. energy: 2.376 local terms energy: -130.523995 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -483.333218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896366 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.755 local terms energy: -130.944842 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -391.654579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489499 (E_RNA) where: Base-Base interactions energy: -288.583 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.013 local terms energy: -108.893364 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -605.985546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.985546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186155 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.008 local terms energy: -169.388010 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.692360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918167 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -172.347544 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.319 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -568.037768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417372 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -159.738 Base-Backbone interact. energy: -1.141 local terms energy: -152.327476 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775527 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.015 local terms energy: -148.657268 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -43.068 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -565.779002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492019 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.002 local terms energy: -155.170076 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.993 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -534.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671611 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -150.942 Base-Backbone interact. energy: -1.690 local terms energy: -140.217704 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.066 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -526.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320097 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.434 local terms energy: -140.222270 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 2.235 (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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -502.239894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.239894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439413 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -136.315 Base-Backbone interact. energy: 0.292 local terms energy: -138.843218 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -480.785948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.785948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416328 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -132.238 Base-Backbone interact. energy: 2.129 local terms energy: -128.908991 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -38.042 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -388.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.203341 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -102.523 Base-Backbone interact. energy: 0.436 local terms energy: -100.154052 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 9.379 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -603.706461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870572 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.486 local terms energy: -160.491802 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -566.710486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772957 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -148.046 Base-Backbone interact. energy: 0.192 local terms energy: -147.665412 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -589.126473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738148 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.746 local terms energy: -158.028441 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -591.402747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782184 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.002 local terms energy: -163.697050 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.907 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -556.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.243191 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -152.743 Base-Backbone interact. energy: 0.514 local terms energy: -148.622967 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -520.610918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.610918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.289778 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -134.072 Base-Backbone interact. energy: 1.050 local terms energy: -136.989940 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511655 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -146.870 Base-Backbone interact. energy: 1.567 local terms energy: -127.773603 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -506.783389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.783389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224034 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -132.119 Base-Backbone interact. energy: 0.580 local terms energy: -130.476961 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -503.747114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.620670 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.246 local terms energy: -133.543749 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -40.849 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -379.334516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397399 (E_RNA) where: Base-Base interactions energy: -270.779 where: short stacking energy: -108.673 Base-Backbone interact. energy: -1.814 local terms energy: -113.804299 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 7.063 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.173365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.386259 (E_RNA) where: Base-Base interactions energy: -448.848 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.000 local terms energy: -163.537722 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -51.828 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -573.243565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570453 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -150.538 Base-Backbone interact. energy: 0.535 local terms energy: -156.202165 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -584.539334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892423 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.001 local terms energy: -149.712962 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.624415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884218 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.000 local terms energy: -156.480137 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -547.931486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361455 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -145.495 Base-Backbone interact. energy: 0.128 local terms energy: -141.015012 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -542.759827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735182 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -149.447 Base-Backbone interact. energy: 1.143 local terms energy: -144.438166 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.134 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -528.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513118 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -142.196 Base-Backbone interact. energy: -1.280 local terms energy: -138.671045 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -504.359490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565038 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -135.223 Base-Backbone interact. energy: 1.627 local terms energy: -132.844067 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -512.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085911 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.064 local terms energy: -136.126309 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -401.608704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.608704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953555 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -107.984 Base-Backbone interact. energy: 1.830 local terms energy: -112.761105 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -596.809326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074059 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.001 local terms energy: -164.887293 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -596.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791829 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.003 local terms energy: -161.159021 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -555.884238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475264 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.679 local terms energy: -145.243995 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -41.112 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -547.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160349 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -150.154 Base-Backbone interact. energy: -1.187 local terms energy: -146.064136 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177412 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.002 local terms energy: -159.995226 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -537.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.296096 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.570 local terms energy: -141.006618 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.746 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -534.219220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.219220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393119 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -142.258 Base-Backbone interact. energy: 5.293 local terms energy: -151.766641 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -507.614765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.868077 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.221 local terms energy: -141.009526 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -38.588 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -510.383164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.383164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.090051 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -141.692 Base-Backbone interact. energy: 1.166 local terms energy: -120.725137 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -420.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.155951 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.578 local terms energy: -123.613350 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -33.193 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -602.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855852 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.123 local terms energy: -163.554615 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.077 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -597.282150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469486 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.225853 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -568.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028566 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.915 local terms energy: -153.164447 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -554.739591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049815 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -144.680 Base-Backbone interact. energy: 0.328 local terms energy: -145.701814 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -575.132840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747765 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.041 local terms energy: -158.685756 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.594 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -539.266349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503172 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -142.633 Base-Backbone interact. energy: 0.181 local terms energy: -140.857331 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -546.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545516 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.275 local terms energy: -142.705510 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -519.315775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972443 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -138.238 Base-Backbone interact. energy: 2.110 local terms energy: -138.391464 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -473.994388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.425190 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -125.435 Base-Backbone interact. energy: 0.504 local terms energy: -125.030999 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -36.133 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -484.544760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.545687 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.120 local terms energy: -127.864111 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209259 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.000 local terms energy: -171.392438 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -52.232 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -607.057628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099844 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.331 local terms energy: -170.102980 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.286 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -562.297899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051348 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -153.456 Base-Backbone interact. energy: 1.213 local terms energy: -151.151203 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -595.662192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994463 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.700 local terms energy: -160.759195 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -534.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634815 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.573 local terms energy: -132.359776 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -540.518554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721160 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.191 local terms energy: -137.786427 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.820 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -523.163367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.993518 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.323 local terms energy: -127.413014 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -41.765 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.373634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.373634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556138 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -138.085 Base-Backbone interact. energy: 0.499 local terms energy: -132.467535 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -460.402265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.402265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725412 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.195 local terms energy: -131.231636 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 6.323 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -480.481184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.481184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004214 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.022 local terms energy: -135.464506 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -603.065609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236231 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.001 local terms energy: -164.118224 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.978 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: 158 Temperature: 0.950000 Total energy: -598.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529690 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -162.846 Base-Backbone interact. energy: 0.250 local terms energy: -160.072000 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.722 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788926 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.002 local terms energy: -165.866746 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -548.910697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493295 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -146.743 Base-Backbone interact. energy: -1.265 local terms energy: -143.229029 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -526.532528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649225 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.482 local terms energy: -143.208076 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -527.701653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401020 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.039 local terms energy: -138.091120 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -527.625419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078360 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -149.896 Base-Backbone interact. energy: 0.835 local terms energy: -125.887446 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -510.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567952 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -132.869 Base-Backbone interact. energy: -1.608 local terms energy: -134.494410 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -493.128933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707260 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -135.198 Base-Backbone interact. energy: -1.113 local terms energy: -112.673128 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -470.833732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272588 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -132.142 Base-Backbone interact. energy: 2.115 local terms energy: -110.196071 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -36.375 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -611.169144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.169144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322095 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.001 local terms energy: -164.909794 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -593.605633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887761 (E_RNA) where: Base-Base interactions energy: -433.835 where: short stacking energy: -166.843 Base-Backbone interact. energy: 1.535 local terms energy: -161.587818 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.099651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326620 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.000 local terms energy: -159.558385 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.687 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -543.372154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712808 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -143.895 Base-Backbone interact. energy: 0.950 local terms energy: -149.261130 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -536.109484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.109484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881547 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.678 local terms energy: -132.387685 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.925 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: 159 Temperature: 1.150000 Total energy: -533.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180132 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.811 local terms energy: -131.940467 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -38.994 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -539.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283007 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.426 local terms energy: -143.124431 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -507.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.530889 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -138.328 Base-Backbone interact. energy: -1.240 local terms energy: -133.014161 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -40.867 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -502.365768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.601671 (E_RNA) where: Base-Base interactions energy: -383.592 where: short stacking energy: -138.248 Base-Backbone interact. energy: 1.813 local terms energy: -121.822412 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -473.478023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.478023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056355 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.668 local terms energy: -120.836303 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -39.963 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -598.587628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715095 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.003 local terms energy: -163.294007 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.525 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.098983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268771 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.042 local terms energy: -165.005338 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.266 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -589.678755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936611 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.786940 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -529.852631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.407746 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -147.273 Base-Backbone interact. energy: 1.907 local terms energy: -130.994985 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -38.164 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -543.679808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192000 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -150.862 Base-Backbone interact. energy: -1.465 local terms energy: -137.247029 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -532.641084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.641084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375838 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -149.536 Base-Backbone interact. energy: 2.204 local terms energy: -138.105049 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -34.852 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -518.768865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.768865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067579 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.307 local terms energy: -144.910084 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -528.076076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770844 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -145.249 Base-Backbone interact. energy: 2.975 local terms energy: -131.408212 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -482.851970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.851970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.754002 (E_RNA) where: Base-Base interactions energy: -370.173 where: short stacking energy: -134.446 Base-Backbone interact. energy: 0.954 local terms energy: -114.534740 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.729 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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -501.689831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.767034 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -135.032 Base-Backbone interact. energy: 2.389 local terms energy: -129.695063 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.211560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807221 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -167.092959 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -591.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367390 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.006 local terms energy: -149.978641 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.341 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -591.965743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200431 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -160.881682 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -51.286 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -560.159743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.742735 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -153.423 Base-Backbone interact. energy: 2.853 local terms energy: -151.351469 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -524.630362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.658542 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.120 local terms energy: -148.539315 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.058 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -526.921032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010834 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.249 local terms energy: -146.448065 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -39.658 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -536.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650719 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -146.019 Base-Backbone interact. energy: 2.782 local terms energy: -138.202914 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -494.459090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.756833 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.973 local terms energy: -124.738866 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -39.474 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -509.544441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319685 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -137.404 Base-Backbone interact. energy: -1.219 local terms energy: -139.388254 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -494.554145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.059139 (E_RNA) where: Base-Base interactions energy: -381.733 where: short stacking energy: -142.584 Base-Backbone interact. energy: 1.301 local terms energy: -117.626776 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.271296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310874 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.414 local terms energy: -173.477202 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.246934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395306 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.006 local terms energy: -164.108665 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.064704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357585 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.001 local terms energy: -161.902065 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -560.210849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576552 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.893 local terms energy: -141.760120 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.236 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -541.997520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051340 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -151.086 Base-Backbone interact. energy: 1.710 local terms energy: -139.059118 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -514.968302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.968302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026521 (E_RNA) where: Base-Base interactions energy: -380.294 where: short stacking energy: -139.396 Base-Backbone interact. energy: 0.050 local terms energy: -136.791626 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 2.058 (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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887834 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.212 local terms energy: -138.436105 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -38.394 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -504.235674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457986 (E_RNA) where: Base-Base interactions energy: -374.385 where: short stacking energy: -139.804 Base-Backbone interact. energy: -1.588 local terms energy: -134.485503 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -498.377822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555391 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.550 local terms energy: -126.295946 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -495.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989481 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -137.508 Base-Backbone interact. energy: 3.279 local terms energy: -134.693849 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -593.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132595 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.006 local terms energy: -165.512962 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -594.298063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454427 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.082 local terms energy: -161.174597 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -584.983160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213483 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.123 local terms energy: -153.576459 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -556.671321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917776 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.341 local terms energy: -141.630327 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074388 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -143.405 Base-Backbone interact. energy: 2.407 local terms energy: -147.850209 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.195 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -522.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915786 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.821 local terms energy: -138.356135 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -509.147849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834705 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.373 local terms energy: -128.611474 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -513.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312671 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.752 local terms energy: -121.241429 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -504.344827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006738 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.122 local terms energy: -123.913277 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -480.907563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.907563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.382475 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -134.734 Base-Backbone interact. energy: 4.630 local terms energy: -120.115607 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -604.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051745 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.009 local terms energy: -166.883160 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.950 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -598.752627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941063 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -161.977088 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -590.419597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488943 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.720877 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -547.900249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283615 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.838 local terms energy: -139.627430 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -529.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955002 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.643 local terms energy: -140.653459 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.348 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -543.578224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493790 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.082 local terms energy: -143.166003 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -526.555681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399962 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -146.122 Base-Backbone interact. energy: 0.362 local terms energy: -138.958266 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.865 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -510.352147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.352147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.124843 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.322 local terms energy: -130.546840 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -496.732834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.732834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164523 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -134.650 Base-Backbone interact. energy: 1.449 local terms energy: -128.334119 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -517.601243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155702 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -142.020 Base-Backbone interact. energy: -1.714 local terms energy: -127.649864 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.031 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -602.026452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174394 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.045 local terms energy: -157.855563 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -599.488395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621357 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.041 local terms energy: -169.540729 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -583.888180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309810 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.157 local terms energy: -159.190568 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -538.869820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056756 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -143.945 Base-Backbone interact. energy: -1.033 local terms energy: -144.568192 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -40.765 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -527.002719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.002719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294682 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -140.450 Base-Backbone interact. energy: 0.316 local terms energy: -133.264837 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -38.595 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: 165 Temperature: 1.150000 Total energy: -538.512680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334478 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -145.328 Base-Backbone interact. energy: 0.293 local terms energy: -133.955731 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -38.653 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -520.500179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.500179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891548 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -136.852 Base-Backbone interact. energy: -1.929 local terms energy: -141.946784 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -504.531642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.798679 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -143.429 Base-Backbone interact. energy: 0.811 local terms energy: -132.482308 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -480.705333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.705333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.434813 (E_RNA) where: Base-Base interactions energy: -368.854 where: short stacking energy: -129.681 Base-Backbone interact. energy: 3.762 local terms energy: -118.343621 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -502.873312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988540 (E_RNA) where: Base-Base interactions energy: -362.433 where: short stacking energy: -127.976 Base-Backbone interact. energy: 0.203 local terms energy: -142.757961 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.729297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943671 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.082 local terms energy: -162.483231 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.154 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: 166 Temperature: 0.950000 Total energy: -596.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961288 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.010 local terms energy: -165.072380 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -584.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157869 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.002 local terms energy: -155.526509 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.353 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -539.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289097 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -140.703 Base-Backbone interact. energy: 1.941 local terms energy: -147.532029 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.149 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -537.601072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.557662 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.608 local terms energy: -145.750526 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -39.986 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.036476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.036476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915528 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.308 local terms energy: -131.898785 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.879 (S_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: 166 Temperature: 1.200000 Total energy: -516.687533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371764 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -137.145 Base-Backbone interact. energy: 1.570 local terms energy: -132.203140 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -499.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672579 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.404 local terms energy: -129.138778 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -491.923285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821855 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -137.733 Base-Backbone interact. energy: 4.216 local terms energy: -121.626608 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -474.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.239953 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -124.197 Base-Backbone interact. energy: 1.245 local terms energy: -130.448706 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084769 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.053 local terms energy: -163.023627 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.702 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -599.835283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.835283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029387 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.001 local terms energy: -170.216202 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.382 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -585.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.517190 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.005 local terms energy: -159.576045 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584078 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.642 local terms energy: -141.789101 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -38.922 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -524.399263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187370 (E_RNA) where: Base-Base interactions energy: -388.647 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.739 local terms energy: -135.800879 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -36.684 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -523.742690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.742690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241873 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -138.022 Base-Backbone interact. energy: 1.094 local terms energy: -138.066410 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -514.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515700 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -134.408 Base-Backbone interact. energy: 0.685 local terms energy: -127.716614 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -503.135695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381419 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -136.235 Base-Backbone interact. energy: -1.145 local terms energy: -123.664606 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -491.635950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.635950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.061360 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -130.800 Base-Backbone interact. energy: 2.173 local terms energy: -130.429069 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.537741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.537741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729326 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.467 local terms energy: -127.611663 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.507 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -607.908191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953040 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.003 local terms energy: -166.726339 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497229 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.003 local terms energy: -153.848785 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -591.096408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389869 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -165.414762 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -538.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.405247 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -149.260 Base-Backbone interact. energy: 0.148 local terms energy: -134.305710 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -530.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729607 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.432 local terms energy: -135.021332 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -524.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456220 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -136.988 Base-Backbone interact. energy: 0.562 local terms energy: -136.485303 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -528.844934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500837 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -144.948 Base-Backbone interact. energy: 1.207 local terms energy: -138.761055 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -40.332 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900537 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -137.441 Base-Backbone interact. energy: 0.168 local terms energy: -127.272888 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -499.138114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488334 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -127.802 Base-Backbone interact. energy: 0.201 local terms energy: -128.210684 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.396 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -497.436606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.282189 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -140.367 Base-Backbone interact. energy: 5.398 local terms energy: -133.816332 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589147 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.124 local terms energy: -172.957239 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.583745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828876 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.002441 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.510 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -590.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042413 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.014 local terms energy: -162.717166 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -546.635868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610440 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.614 local terms energy: -142.872224 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.386 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.865469 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.336 local terms energy: -142.839268 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -537.663762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119346 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.287 local terms energy: -144.961242 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -506.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243819 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.558 local terms energy: -126.456599 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -519.543204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.543204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094426 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.455 local terms energy: -135.576392 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -528.693056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582146 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -139.529 Base-Backbone interact. energy: 1.179 local terms energy: -146.164266 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.147390 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -126.361 Base-Backbone interact. energy: 4.228 local terms energy: -143.096808 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -603.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547155 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.914589 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.763263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183396 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.002 local terms energy: -167.554304 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.416 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -592.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565101 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.798477 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -529.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907882 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.616 local terms energy: -143.414301 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -539.107226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782095 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -144.539 Base-Backbone interact. energy: 1.097 local terms energy: -140.621044 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -534.979987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507807 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -146.085 Base-Backbone interact. energy: 0.317 local terms energy: -134.376940 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -531.714040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061520 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.050 local terms energy: -137.269808 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -514.473705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.593289 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -142.402 Base-Backbone interact. energy: 0.844 local terms energy: -132.461575 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -41.639 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -517.557800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.557800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.089245 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -148.313 Base-Backbone interact. energy: 7.153 local terms energy: -128.687675 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -481.684495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.684495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278096 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -131.831 Base-Backbone interact. energy: 2.666 local terms energy: -127.631816 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.163 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.518023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575554 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.000 local terms energy: -165.630811 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249641 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.118618 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357305 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.241070 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.142 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -532.936130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619963 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -142.335 Base-Backbone interact. energy: 1.949 local terms energy: -150.070425 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -536.516793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656808 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.646 local terms energy: -145.318552 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -39.530 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -544.260933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578518 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -149.061 Base-Backbone interact. energy: 2.642 local terms energy: -136.940412 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -522.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.095740 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.583 local terms energy: -136.940490 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -523.795285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.795285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503820 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.354 local terms energy: -138.206782 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -37.656 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -508.923342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986756 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -139.524 Base-Backbone interact. energy: 0.176 local terms energy: -141.293983 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -41.749 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -477.801192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728669 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -135.374 Base-Backbone interact. energy: 1.446 local terms energy: -114.022839 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 4.927 (S_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: 172 Temperature: 0.900000 Total energy: -600.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982078 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.000 local terms energy: -160.722180 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.858 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: 172 Temperature: 0.950000 Total energy: -592.812364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925108 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.042 local terms energy: -158.878506 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.582069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856114 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.290 local terms energy: -158.716678 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -549.506860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.240576 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -144.188 Base-Backbone interact. energy: 0.153 local terms energy: -159.452902 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -43.173 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -539.425021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993445 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -142.128 Base-Backbone interact. energy: -0.282 local terms energy: -149.119393 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -40.375 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -534.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719873 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.243 local terms energy: -140.862923 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.795 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -510.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.985523 (E_RNA) where: Base-Base interactions energy: -379.691 where: short stacking energy: -138.154 Base-Backbone interact. energy: 0.132 local terms energy: -132.426841 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -517.897508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.897508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964123 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.658 local terms energy: -129.712637 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -504.123358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.873673 (E_RNA) where: Base-Base interactions energy: -370.682 where: short stacking energy: -143.532 Base-Backbone interact. energy: 0.021 local terms energy: -135.212548 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -496.845207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898249 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.208 local terms energy: -128.330274 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.410 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -598.015528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307538 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.044 local terms energy: -167.761897 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.707 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.142341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426962 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.002 local terms energy: -154.743261 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -587.347711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896694 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.004 local terms energy: -169.491896 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -52.237 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -541.578230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409724 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -149.772 Base-Backbone interact. energy: 1.507 local terms energy: -147.184854 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -526.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.986920 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -142.189 Base-Backbone interact. energy: -1.645 local terms energy: -147.813137 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.677 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -535.371277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761334 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -146.321 Base-Backbone interact. energy: 0.120 local terms energy: -131.500958 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -528.026285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.139641 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.896 local terms energy: -140.196505 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -522.039603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827171 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -146.362 Base-Backbone interact. energy: 4.688 local terms energy: -144.209979 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -487.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.132589 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.529 local terms energy: -122.496813 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -475.035805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.035805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.310982 (E_RNA) where: Base-Base interactions energy: -353.146 where: short stacking energy: -135.018 Base-Backbone interact. energy: 0.267 local terms energy: -124.431573 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 2.275 (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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.295158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.295158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370812 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -163.077160 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.217 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -604.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293134 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.006 local terms energy: -170.797701 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.993566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163605 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.007 local terms energy: -169.979265 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -546.159821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264834 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -149.556 Base-Backbone interact. energy: -1.147 local terms energy: -134.151518 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -541.015247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406146 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.117 local terms energy: -147.812547 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -533.298582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.522863 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.092 local terms energy: -140.902163 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -543.778288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522888 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.981 local terms energy: -141.824767 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -502.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991549 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.139 local terms energy: -125.117856 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -38.205 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -494.615989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.615989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850824 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.431 local terms energy: -118.633473 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -491.275552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.579580 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.490 local terms energy: -139.245958 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -603.229823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379432 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.009 local terms energy: -167.501109 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -598.287495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556033 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.050 local terms energy: -157.736249 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.908818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100482 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.164251 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -548.578887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.061116 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.671 local terms energy: -145.864175 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -39.969 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -535.250849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.076540 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.848 local terms energy: -128.816026 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -527.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710986 (E_RNA) where: Base-Base interactions energy: -387.162 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.161 local terms energy: -139.387704 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.475 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -520.105816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.105816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.877043 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -141.790 Base-Backbone interact. energy: 0.090 local terms energy: -135.106956 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -495.194005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726938 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -131.096 Base-Backbone interact. energy: 0.373 local terms energy: -139.174115 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -476.386569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.386569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304683 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.976 local terms energy: -111.870694 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -492.230361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975683 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -139.273 Base-Backbone interact. energy: 0.485 local terms energy: -131.763554 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919783 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -166.472006 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.462 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -599.165756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186902 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -159.398426 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -589.575842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033383 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.239 local terms energy: -163.705294 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.433 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -548.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025916 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.948 local terms energy: -138.038843 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -530.242771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116164 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -140.089 Base-Backbone interact. energy: 1.985 local terms energy: -143.535916 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -537.278389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858857 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.495 local terms energy: -141.640249 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.785489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561890 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.139 local terms energy: -137.610697 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -522.997344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.501673 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -149.396 Base-Backbone interact. energy: 0.290 local terms energy: -129.619623 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -518.369041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025104 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.527 local terms energy: -129.657383 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.626 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -474.757936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.757936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.057860 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.150 local terms energy: -113.817676 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -612.734196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.734196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.981720 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.002 local terms energy: -168.823918 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.372744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911795 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.000 local terms energy: -159.763098 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.664452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141800 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.042 local terms energy: -160.810024 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -542.397136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068202 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.633 local terms energy: -144.929174 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -40.838 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -546.658488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176505 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -145.932 Base-Backbone interact. energy: 1.150 local terms energy: -145.349523 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -531.471106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122866 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -136.948 Base-Backbone interact. energy: -1.688 local terms energy: -144.384016 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -530.314023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.516641 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -146.596 Base-Backbone interact. energy: 0.226 local terms energy: -137.339639 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -519.164200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.492980 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.235 local terms energy: -128.677433 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.540 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -507.100792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072345 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -131.443 Base-Backbone interact. energy: 2.239 local terms energy: -133.220133 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.842 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -470.405485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019404 (E_RNA) where: Base-Base interactions energy: -361.116 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.010 local terms energy: -111.893273 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.224963 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -172.815543 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.259760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434445 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.004 local terms energy: -159.495438 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.148 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -595.744179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858008 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.002 local terms energy: -160.124907 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.160 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: 178 Temperature: 1.050000 Total energy: -536.308778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886856 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.870 local terms energy: -142.690885 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -542.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058027 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.715 local terms energy: -142.327840 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -539.882326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531657 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -153.350 Base-Backbone interact. energy: 0.576 local terms energy: -128.350026 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -532.897201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005423 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.094 local terms energy: -145.383881 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -511.026303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072192 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -146.577 Base-Backbone interact. energy: 0.773 local terms energy: -124.653042 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -494.946549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.946549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884611 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.036 local terms energy: -122.132644 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -32.874 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -481.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537492 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -137.625 Base-Backbone interact. energy: 0.919 local terms energy: -121.147369 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.641 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: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.502732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632282 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.156 local terms energy: -161.787063 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.986 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: 179 Temperature: 0.950000 Total energy: -593.415258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434389 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.026 local terms energy: -155.128569 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899170 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.290 local terms energy: -162.712094 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -544.209945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379791 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.196 local terms energy: -145.264270 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -533.224641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585497 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -143.856 Base-Backbone interact. energy: 0.887 local terms energy: -138.248004 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.620 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -525.361754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619286 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.121 local terms energy: -137.421087 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -39.603 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -542.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523530 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.178 local terms energy: -146.015054 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -527.830761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.126404 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -140.340 Base-Backbone interact. energy: 0.351 local terms energy: -132.129420 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.652 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -488.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.855874 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.670 local terms energy: -117.635630 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -497.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961195 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -133.304 Base-Backbone interact. energy: -1.089 local terms energy: -117.036169 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -602.231493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480631 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.002 local terms energy: -170.408844 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.913030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230241 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.122 local terms energy: -161.429665 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.543 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.315873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785779 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.100734 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -51.140 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -549.808181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311461 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -143.414 Base-Backbone interact. energy: 0.722 local terms energy: -151.391617 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.412 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -539.970871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033963 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -142.565 Base-Backbone interact. energy: 1.084 local terms energy: -144.230075 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.170 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -524.650874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.290418 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -148.043 Base-Backbone interact. energy: 1.564 local terms energy: -129.792695 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -525.204256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.204256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086632 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.191 local terms energy: -127.217850 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -529.991619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613383 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.594 local terms energy: -133.491178 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -490.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784133 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.459 local terms energy: -125.935000 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.440 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -468.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570581 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.119 local terms energy: -125.931427 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.793031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076747 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.004 local terms energy: -166.893010 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.762212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865044 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -164.214219 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325181 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.157 local terms energy: -157.133578 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -553.624248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389255 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -142.925 Base-Backbone interact. energy: 1.828 local terms energy: -143.616102 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -540.943515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960954 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.255 local terms energy: -145.166118 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -538.141954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880380 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.533 local terms energy: -127.346110 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -39.586 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -542.317139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147901 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.303 local terms energy: -139.224858 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -42.321 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: 181 Temperature: 1.250000 Total energy: -522.118734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689488 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.798 local terms energy: -136.799015 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -490.639576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.639576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.995400 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.375 local terms energy: -132.528899 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -480.040110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.040110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834871 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -135.937 Base-Backbone interact. energy: 0.159 local terms energy: -109.108755 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -602.071754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385747 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.042 local terms energy: -160.639471 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732451 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.002 local terms energy: -166.435150 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.856 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: 182 Temperature: 1.000000 Total energy: -586.007599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344521 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.000 local terms energy: -155.739269 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -558.272296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062017 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -146.828 Base-Backbone interact. energy: 4.054 local terms energy: -156.536097 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -552.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550971 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -152.545 Base-Backbone interact. energy: -1.620 local terms energy: -134.456772 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -38.205 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -539.721402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.721402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484935 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -144.787 Base-Backbone interact. energy: 3.959 local terms energy: -138.085707 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -40.157 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: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.290569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049724 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -145.270 Base-Backbone interact. energy: 0.485 local terms energy: -131.103057 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -544.089164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557125 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -150.971 Base-Backbone interact. energy: 0.238 local terms energy: -140.903173 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -483.603661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576505 (E_RNA) where: Base-Base interactions energy: -365.953 where: short stacking energy: -136.895 Base-Backbone interact. energy: 6.412 local terms energy: -125.035311 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -468.278751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.278751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092699 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.088 local terms energy: -127.503885 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -32.902 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.422933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476713 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.730 local terms energy: -167.549762 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -587.230154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464038 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.587 local terms energy: -155.645100 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -583.963977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372519 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.239 local terms energy: -147.780977 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -553.806811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841093 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -149.851 Base-Backbone interact. energy: -1.313 local terms energy: -157.048727 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -40.191 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -552.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937479 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -138.872 Base-Backbone interact. energy: 1.676 local terms energy: -148.256998 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -531.660055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508579 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -149.616 Base-Backbone interact. energy: 0.935 local terms energy: -138.968294 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -36.220 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -514.071746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524402 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -136.757 Base-Backbone interact. energy: 1.580 local terms energy: -142.988401 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -498.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.608015 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -139.983 Base-Backbone interact. energy: 0.138 local terms energy: -112.225044 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -37.163 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -498.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424421 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -134.724 Base-Backbone interact. energy: 1.455 local terms energy: -132.850245 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -489.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649273 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.208 local terms energy: -123.972426 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.237 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.013782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194131 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.042 local terms energy: -159.820305 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -591.859682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010288 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.886871 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -594.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107307 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.904797 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -547.804286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541521 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -145.599 Base-Backbone interact. energy: -1.705 local terms energy: -151.750223 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -40.601 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -533.235709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026638 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -148.723 Base-Backbone interact. energy: 1.527 local terms energy: -136.808420 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -39.005 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -540.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698831 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -151.871 Base-Backbone interact. energy: 3.997 local terms energy: -144.923255 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.838 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -513.785691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074163 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -142.288 Base-Backbone interact. energy: 0.195 local terms energy: -143.854787 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -499.401207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818785 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -143.563 Base-Backbone interact. energy: 4.086 local terms energy: -126.393984 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -482.190159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514024 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.981 local terms energy: -117.707300 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -491.211119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.734091 (E_RNA) where: Base-Base interactions energy: -356.871 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.036 local terms energy: -135.827619 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.886 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996303 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.000 local terms energy: -157.711851 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -592.960639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028531 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -158.136593 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177112 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.042 local terms energy: -160.984390 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -544.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.468981 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -153.027 Base-Backbone interact. energy: 3.664 local terms energy: -132.851312 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -520.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329263 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -150.879 Base-Backbone interact. energy: 1.441 local terms energy: -134.680709 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.530 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.779631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.779631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675975 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -136.526 Base-Backbone interact. energy: 0.560 local terms energy: -136.656058 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -39.851 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.162800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.637059 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -137.382 Base-Backbone interact. energy: -2.115 local terms energy: -145.079006 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -503.186655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.186655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.727884 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -128.682 Base-Backbone interact. energy: -2.292 local terms energy: -143.294368 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -483.072001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488435 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -136.601 Base-Backbone interact. energy: 8.943 local terms energy: -125.852630 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -37.189 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -481.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.133334 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -132.479 Base-Backbone interact. energy: 0.681 local terms energy: -111.603276 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -601.906678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069998 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.002 local terms energy: -164.851947 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -590.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590027 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.015 local terms energy: -166.005613 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -599.810768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290376 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.000 local terms energy: -152.838488 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.835 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -557.692939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.692939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.615033 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -150.418 Base-Backbone interact. energy: 1.694 local terms energy: -148.787025 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -517.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657597 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -143.617 Base-Backbone interact. energy: 0.974 local terms energy: -135.558071 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -506.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823851 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -141.877 Base-Backbone interact. energy: 1.138 local terms energy: -120.054190 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -531.826159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308607 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -146.081 Base-Backbone interact. energy: 1.710 local terms energy: -134.493519 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -39.063 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -525.165439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441527 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -145.134 Base-Backbone interact. energy: 0.686 local terms energy: -127.020943 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -489.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467543 (E_RNA) where: Base-Base interactions energy: -362.570 where: short stacking energy: -120.941 Base-Backbone interact. energy: 1.066 local terms energy: -128.963418 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.372 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -494.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504252 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -133.009 Base-Backbone interact. energy: 0.311 local terms energy: -125.892337 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.290 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -604.167295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253392 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -169.952259 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.761 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -591.986105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217718 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.049 local terms energy: -158.922006 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.400 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -582.797319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238599 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.013 local terms energy: -159.992275 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.504260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080831 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -149.995 Base-Backbone interact. energy: 2.945 local terms energy: -152.124337 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -526.208917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.208917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680199 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -149.235 Base-Backbone interact. energy: 0.311 local terms energy: -134.448049 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -35.877 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -535.682658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291525 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -146.619 Base-Backbone interact. energy: 0.450 local terms energy: -137.298272 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -527.604245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728314 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -134.996 Base-Backbone interact. energy: -1.173 local terms energy: -143.341070 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -41.391 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -496.688528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909913 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.135 local terms energy: -134.451344 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -499.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329943 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -140.659 Base-Backbone interact. energy: -1.375 local terms energy: -128.189840 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -492.760816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.438848 (E_RNA) where: Base-Base interactions energy: -362.446 where: short stacking energy: -139.373 Base-Backbone interact. energy: 0.813 local terms energy: -136.805778 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 5.678 (S_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: 188 Temperature: 0.900000 Total energy: -601.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815334 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.445 local terms energy: -163.860300 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.675455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837599 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.041 local terms energy: -167.265656 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.460 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.157371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423970 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.796129 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -569.912325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.268575 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -156.680 Base-Backbone interact. energy: 0.307 local terms energy: -146.999331 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -528.575045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545454 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -143.629 Base-Backbone interact. energy: 0.963 local terms energy: -137.386040 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -538.752373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296697 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.280 local terms energy: -142.763119 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -522.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.836668 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -141.733 Base-Backbone interact. energy: 1.099 local terms energy: -138.818473 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.894 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -503.842404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234421 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -132.661 Base-Backbone interact. energy: 1.238 local terms energy: -136.470513 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.730 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -513.767154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886669 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.481 local terms energy: -126.790503 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.454 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -505.502515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.502515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.210541 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.549 local terms energy: -131.748180 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.055203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131130 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.123 local terms energy: -167.759644 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.011 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.318262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451635 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.289 local terms energy: -163.043250 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -586.173142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338154 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.576 local terms energy: -153.724727 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -51.109 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -548.026148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533884 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.472 local terms energy: -143.255005 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -39.982 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -522.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.442278 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.281 local terms energy: -132.179844 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -535.482142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378261 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -141.783 Base-Backbone interact. energy: -1.644 local terms energy: -135.663676 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.333 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: 189 Temperature: 1.200000 Total energy: -510.110860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095303 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -136.471 Base-Backbone interact. energy: 1.047 local terms energy: -145.249746 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -486.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006035 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.538 local terms energy: -131.892383 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 4.761 (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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.864284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.967110 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -139.600 Base-Backbone interact. energy: 0.630 local terms energy: -127.400504 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -493.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291750 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -137.452 Base-Backbone interact. energy: 0.050 local terms energy: -124.170047 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -597.281649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403719 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.003 local terms energy: -169.117451 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.212521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359861 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.000 local terms energy: -162.696346 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -596.721664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746049 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.575 local terms energy: -160.290130 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -550.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155675 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.476 local terms energy: -153.872220 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -550.664489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287123 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -146.310 Base-Backbone interact. energy: 2.202 local terms energy: -147.869669 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.493 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -510.615896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957999 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -145.146 Base-Backbone interact. energy: 0.293 local terms energy: -129.430864 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -34.155 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -503.153674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596528 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -136.756 Base-Backbone interact. energy: 1.100 local terms energy: -120.710667 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -500.767250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.767250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679236 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.212 local terms energy: -119.579922 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -502.136625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.136625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.796883 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -137.601 Base-Backbone interact. energy: 3.042 local terms energy: -132.609489 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.137 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -501.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875721 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -137.839 Base-Backbone interact. energy: -1.060 local terms energy: -127.580565 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.820 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -603.780783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095510 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.122 local terms energy: -166.351684 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -592.037888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394523 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.227058 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -582.529309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715444 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.002 local terms energy: -150.501468 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -552.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.977911 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.360 local terms energy: -142.328997 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -41.927 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.740064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.188731 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -147.503 Base-Backbone interact. energy: 3.628 local terms energy: -132.812884 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -521.181412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938549 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.083 local terms energy: -132.831329 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -514.778590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462014 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -140.100 Base-Backbone interact. energy: 0.642 local terms energy: -141.808888 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.384 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.487460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.973117 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -135.629 Base-Backbone interact. energy: 6.329 local terms energy: -140.672207 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -34.614 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -476.699245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.699245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.267624 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.609 local terms energy: -120.621909 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -34.237 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -486.018845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.018845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544119 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.797 local terms energy: -123.839669 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 3.525 (S_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: 192 Temperature: 0.900000 Total energy: -605.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168171 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -160.748599 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -597.779609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005337 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.041 local terms energy: -166.629934 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -572.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553084 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -152.112 Base-Backbone interact. energy: 0.005 local terms energy: -155.468274 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -581.322561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741272 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.007 local terms energy: -157.015250 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.665 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -556.134983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479693 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -148.129 Base-Backbone interact. energy: 4.537 local terms energy: -146.879140 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -519.046073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.046073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291399 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.371 local terms energy: -138.639468 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.415 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -501.543633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358951 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.406 local terms energy: -132.393271 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -509.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806919 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -134.307 Base-Backbone interact. energy: -1.990 local terms energy: -134.671501 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -498.533375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367479 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.576 local terms energy: -126.109761 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -476.941852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.941852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389011 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.219 local terms energy: -113.975717 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -605.228941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466461 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.311589 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612588 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -167.419338 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -569.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105223 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -154.007 Base-Backbone interact. energy: 1.309 local terms energy: -153.136752 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -40.056 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.316600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447389 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.156 local terms energy: -154.254205 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.021 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -540.536282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467552 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.616 local terms energy: -144.670119 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.814 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -523.618767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.618767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505457 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -145.407 Base-Backbone interact. energy: 2.067 local terms energy: -136.632720 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -504.084795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703325 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -140.502 Base-Backbone interact. energy: 0.290 local terms energy: -122.269206 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.804 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -533.775396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416935 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.983 local terms energy: -133.070894 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -498.562874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.562874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141213 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.204 local terms energy: -114.113692 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -37.064 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -494.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179995 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.253 local terms energy: -121.051634 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -602.150176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414285 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.003 local terms energy: -162.847434 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.053011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278330 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.003 local terms energy: -164.740548 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -577.625894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862026 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.029 local terms energy: -158.478982 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -551.113857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636214 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.658 local terms energy: -147.871523 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -523.048083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556013 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -137.853 Base-Backbone interact. energy: 1.536 local terms energy: -141.934870 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.754 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -526.852588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279804 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.149 local terms energy: -137.704891 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -530.946874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.946874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249124 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -147.800 Base-Backbone interact. energy: 0.368 local terms energy: -125.064279 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -497.508784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.508784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237958 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.328 local terms energy: -124.523087 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -37.536 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -497.198025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.198025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586423 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -138.494 Base-Backbone interact. energy: -1.652 local terms energy: -125.885852 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -491.925979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.366257 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.481 local terms energy: -115.937245 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -37.395 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -599.165071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585025 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.042 local terms energy: -175.029416 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -52.314 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: 195 Temperature: 0.950000 Total energy: -590.805869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235520 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.529 local terms energy: -155.661698 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -582.481177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600252 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.003 local terms energy: -155.917933 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.044 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.404909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849487 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.884 local terms energy: -146.131976 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -534.224496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624804 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -140.825 Base-Backbone interact. energy: 2.519 local terms energy: -143.873785 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -527.168052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.168052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.479889 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -141.590 Base-Backbone interact. energy: -1.100 local terms energy: -137.677018 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -514.325954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152698 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -140.580 Base-Backbone interact. energy: 9.809 local terms energy: -138.311180 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -525.921281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678038 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.005 local terms energy: -137.381728 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -481.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.243267 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.214 local terms energy: -111.652266 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -496.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732691 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -126.228 Base-Backbone interact. energy: 3.365 local terms energy: -138.757734 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229170 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.239 local terms energy: -163.726134 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -585.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365300 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.006 local terms energy: -160.179584 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.828004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011162 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -160.597086 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -557.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891490 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.984 local terms energy: -145.649511 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -39.923 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -538.890760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.890760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299252 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -144.367 Base-Backbone interact. energy: -1.087 local terms energy: -134.922637 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -533.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314465 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -146.148 Base-Backbone interact. energy: 3.529 local terms energy: -130.685190 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -525.942187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.942187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715310 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -147.041 Base-Backbone interact. energy: 2.216 local terms energy: -132.351988 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.650388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.420522 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.473 local terms energy: -133.096074 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -508.747503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.747503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998910 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -140.010 Base-Backbone interact. energy: 1.224 local terms energy: -123.555904 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -40.811 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -482.060818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.060818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.954325 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.431 local terms energy: -124.595767 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -602.421983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575885 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.245 local terms energy: -164.387070 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -593.411248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703177 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.043 local terms energy: -156.314471 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.464355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597864 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.002 local terms energy: -153.398313 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.595 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -551.711876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333171 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -142.536 Base-Backbone interact. energy: 0.996 local terms energy: -146.659617 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -41.371 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -540.129966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485336 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.945 local terms energy: -123.155115 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.811039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640625 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.512 local terms energy: -135.759305 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.297 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -533.562944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582950 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -137.930 Base-Backbone interact. energy: -2.142 local terms energy: -143.517346 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.256 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -511.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.139804 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -140.553 Base-Backbone interact. energy: -1.156 local terms energy: -126.054579 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.546 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -510.421212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003547 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.729 local terms energy: -135.962897 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -485.054805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.054805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374693 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.126 local terms energy: -120.406017 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.579649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681431 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -164.504738 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.449 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.836205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124480 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -160.287 Base-Backbone interact. energy: 0.157 local terms energy: -169.561463 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173112 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.003 local terms energy: -157.065996 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -558.844070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334319 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.011 local terms energy: -158.003688 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -546.954043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972337 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.216 local terms energy: -149.621380 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -532.225821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422804 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -141.438 Base-Backbone interact. energy: -1.780 local terms energy: -141.176580 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.052 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -529.873712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705010 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.100 local terms energy: -140.515910 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.487 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -521.013128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706216 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -143.839 Base-Backbone interact. energy: 2.344 local terms energy: -130.355526 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -42.531 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -496.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903273 (E_RNA) where: Base-Base interactions energy: -375.787 where: short stacking energy: -136.772 Base-Backbone interact. energy: 1.124 local terms energy: -122.240188 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.305 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -504.978605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760335 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -137.811 Base-Backbone interact. energy: 1.971 local terms energy: -123.833382 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -40.475 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: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -612.625645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656287 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.122 local terms energy: -165.550702 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.213807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671360 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.005 local terms energy: -163.515847 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.458 (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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.697234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974646 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.002 local terms energy: -159.659690 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.152 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -556.961527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269118 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -149.407 Base-Backbone interact. energy: 0.461 local terms energy: -144.650438 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -554.089224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811339 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -150.156 Base-Backbone interact. energy: 0.996 local terms energy: -151.855615 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -523.710964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386850 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.755 local terms energy: -131.560782 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -35.397 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -517.368817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.769753 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.441 local terms energy: -139.562929 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.511 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -493.537861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.355821 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -130.991 Base-Backbone interact. energy: 0.463 local terms energy: -127.286027 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.072 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: 199 Temperature: 1.300000 Total energy: -486.402373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.402373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.175491 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.444 local terms energy: -141.906746 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -471.425375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436208 (E_RNA) where: Base-Base interactions energy: -355.662 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.181 local terms energy: -120.592815 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -600.111207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581215 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.580 local terms energy: -167.448295 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.736 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: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173115 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.000 local terms energy: -166.243221 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.572 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: 200 Temperature: 1.000000 Total energy: -591.039496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424369 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.368838 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.806 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -543.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681921 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -151.457 Base-Backbone interact. energy: 0.721 local terms energy: -130.876123 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -554.420823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.420823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759453 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -152.523 Base-Backbone interact. energy: 1.802 local terms energy: -145.479343 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -530.594458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350974 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.776 local terms energy: -141.643629 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.769 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -506.128254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054089 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.140 local terms energy: -128.168323 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -520.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308987 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -132.009 Base-Backbone interact. energy: 0.785 local terms energy: -144.259397 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -494.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535400 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -131.198 Base-Backbone interact. energy: -0.704 local terms energy: -134.213714 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -463.665469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.752069 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.562 local terms energy: -117.380393 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -597.532391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804443 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.054 local terms energy: -163.841075 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -593.018892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349148 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.577 local terms energy: -164.290089 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.447371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854053 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.001 local terms energy: -158.415561 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -567.899249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611924 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -158.575 Base-Backbone interact. energy: -1.064 local terms energy: -152.793041 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -524.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260974 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.800 local terms energy: -132.488964 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -39.182 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -515.043972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613976 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.359 local terms energy: -125.513799 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.662506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.662506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.439829 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -144.384 Base-Backbone interact. energy: 0.794 local terms energy: -142.982681 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -498.149426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010940 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -137.413 Base-Backbone interact. energy: 0.412 local terms energy: -132.854318 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.222 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -488.423257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077442 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.367 local terms energy: -127.762194 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -478.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024350 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -132.786 Base-Backbone interact. energy: 1.162 local terms energy: -110.143773 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -599.513369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705060 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.006 local terms energy: -157.091863 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -586.611341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775066 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.379634 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.014 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -568.939216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464747 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -157.201 Base-Backbone interact. energy: 0.750 local terms energy: -147.439254 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -41.901 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -585.063414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330379 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.042 local terms energy: -156.431557 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -553.304243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495599 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -152.317 Base-Backbone interact. energy: 2.328 local terms energy: -134.701558 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -39.159 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -518.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559401 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.108 local terms energy: -144.891811 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -509.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558604 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -126.712 Base-Backbone interact. energy: 2.506 local terms energy: -144.949424 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089061 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.417 local terms energy: -130.425036 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -508.243974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.243974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459902 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.772 local terms energy: -139.279349 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.921 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -497.751215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494966 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.476 local terms energy: -114.181830 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.786112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892972 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.240 local terms energy: -165.897237 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -584.364747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441676 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.124 local terms energy: -154.485258 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.581 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -562.752716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310555 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.128 local terms energy: -148.214437 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -42.159 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: 203 Temperature: 1.050000 Total energy: -582.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159104 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.860849 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.348 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -554.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550943 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.471 local terms energy: -151.648961 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -535.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554479 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -136.777 Base-Backbone interact. energy: 1.465 local terms energy: -145.287970 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -40.735 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -506.492018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.040732 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -143.916 Base-Backbone interact. energy: 0.753 local terms energy: -139.016911 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -510.334658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.334658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.983454 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.804 local terms energy: -128.602836 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -36.981 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -489.245676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871615 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -134.153 Base-Backbone interact. energy: 0.829 local terms energy: -130.136337 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -37.799 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -479.947848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.947848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701907 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -135.116 Base-Backbone interact. energy: -1.049 local terms energy: -116.721997 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490594 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.042 local terms energy: -159.555850 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -591.012590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087767 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.592 local terms energy: -165.902380 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -560.716073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211637 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -149.978 Base-Backbone interact. energy: 0.161 local terms energy: -143.797040 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -583.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296389 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.000 local terms energy: -159.528956 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.380 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -547.985794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.359730 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.385 local terms energy: -140.718387 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -522.274757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907185 (E_RNA) where: Base-Base interactions energy: -378.218 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.251 local terms energy: -144.438127 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -536.805855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199427 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.257 local terms energy: -134.627712 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -40.122 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -505.887492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080564 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.928 local terms energy: -128.521696 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -486.524324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375834 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -135.165 Base-Backbone interact. energy: 0.434 local terms energy: -131.079368 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.871 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -484.409913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.891202 (E_RNA) where: Base-Base interactions energy: -354.198 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.242 local terms energy: -130.451374 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.367 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.857992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919458 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.000 local terms energy: -166.401407 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -603.898524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936117 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.239 local terms energy: -162.782964 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -565.065698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218247 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.045 local terms energy: -152.084973 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -587.341910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647783 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.002 local terms energy: -158.504850 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -538.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.995958 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.260 local terms energy: -144.623001 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 1.654 (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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -535.716025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604255 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -148.115 Base-Backbone interact. energy: 4.410 local terms energy: -134.616395 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -38.945 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -516.285832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851494 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -139.583 Base-Backbone interact. energy: -1.463 local terms energy: -144.976850 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.399845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.399845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.802050 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.923 local terms energy: -114.036983 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -38.385 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -484.932468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.912524 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -134.731 Base-Backbone interact. energy: 0.268 local terms energy: -129.991356 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -467.278321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.278321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903508 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -126.949 Base-Backbone interact. energy: 1.450 local terms energy: -128.935609 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -601.800230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228247 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.042 local terms energy: -167.093082 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.249 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: 206 Temperature: 0.950000 Total energy: -592.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630191 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.002 local terms energy: -168.604843 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.561584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773307 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.001 local terms energy: -160.923163 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -560.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186669 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -149.842 Base-Backbone interact. energy: -1.501 local terms energy: -149.291304 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -40.347 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -538.630195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487156 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -146.121 Base-Backbone interact. energy: -1.401 local terms energy: -147.059857 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -520.669911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072609 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.219 local terms energy: -141.239978 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -517.454304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.783239 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.577 local terms energy: -137.174841 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -506.072528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.438150 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -134.383 Base-Backbone interact. energy: 0.753 local terms energy: -137.083126 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -482.982640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.895892 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.528 local terms energy: -125.592566 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -36.199 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: 206 Temperature: 1.350000 Total energy: -478.072075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386715 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.673 local terms energy: -118.396016 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.816 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -606.874213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501474 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.002 local terms energy: -165.365818 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.982225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485703 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.348621 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -595.700296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813609 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.124 local terms energy: -173.116110 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -545.731994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573004 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.213 local terms energy: -141.262968 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -544.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813315 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -154.190 Base-Backbone interact. energy: 1.687 local terms energy: -141.913850 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.081 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -526.610514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.361344 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -143.910 Base-Backbone interact. energy: 1.663 local terms energy: -142.575777 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -41.558 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -523.016795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.095404 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.044 local terms energy: -139.809709 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -38.603 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -529.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017682 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.738 local terms energy: -127.543935 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -480.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.916058 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.072 local terms energy: -120.096948 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -471.047472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.939444 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -140.975 Base-Backbone interact. energy: 1.547 local terms energy: -115.808518 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -599.211026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537253 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.125 local terms energy: -162.421382 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.488000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676662 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.305 local terms energy: -157.102034 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.049096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491214 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.002 local terms energy: -162.690273 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.503 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -548.974317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716434 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -143.392 Base-Backbone interact. energy: 1.438 local terms energy: -149.955780 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -40.264 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -540.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083406 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.286 local terms energy: -148.290998 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -43.031 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.751613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412390 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -133.118 Base-Backbone interact. energy: 5.593 local terms energy: -144.303094 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.865 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -517.368203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000478 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.068 local terms energy: -145.291087 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -509.030870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.030870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182402 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -137.306 Base-Backbone interact. energy: 2.920 local terms energy: -144.274214 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.870609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.870609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662313 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -130.617 Base-Backbone interact. energy: 1.379 local terms energy: -132.559525 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -34.951 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -470.553352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416237 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -137.600 Base-Backbone interact. energy: -1.274 local terms energy: -121.241475 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 3.863 (S_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: 209 Temperature: 0.900000 Total energy: -601.020609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187722 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.001 local terms energy: -168.135454 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.340 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: 209 Temperature: 0.950000 Total energy: -608.321295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710419 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -173.488535 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -587.978113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529940 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.826745 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.231 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -560.560841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620667 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.484 local terms energy: -144.842228 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -39.322 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -525.453673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854547 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.543 local terms energy: -140.986605 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -524.474454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.710932 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.459 local terms energy: -138.891164 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -37.954 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -524.635399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513475 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -147.025 Base-Backbone interact. energy: -1.968 local terms energy: -136.516563 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -508.066917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537120 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.226 local terms energy: -130.806854 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.958 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -504.482829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707630 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -139.466 Base-Backbone interact. energy: 1.252 local terms energy: -130.559289 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -452.127353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.858010 (E_RNA) where: Base-Base interactions energy: -329.831 where: short stacking energy: -123.831 Base-Backbone interact. energy: 0.373 local terms energy: -124.399653 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -32.148 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707902 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.238 local terms energy: -167.732741 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.918598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244239 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.003 local terms energy: -161.961656 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.000 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.959061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294636 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.296 local terms energy: -158.678636 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -549.448661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890941 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -142.393 Base-Backbone interact. energy: 1.203 local terms energy: -144.878971 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -546.107241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674127 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -150.395 Base-Backbone interact. energy: 0.479 local terms energy: -142.667105 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -38.173 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -519.370679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.063753 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -146.874 Base-Backbone interact. energy: -0.238 local terms energy: -132.149255 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -502.668870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.668870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586091 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.159 local terms energy: -127.631778 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.899 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: 210 Temperature: 1.250000 Total energy: -504.418633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673462 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -135.850 Base-Backbone interact. energy: -1.942 local terms energy: -118.847682 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -463.356499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.356499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.327373 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -129.434 Base-Backbone interact. energy: -1.557 local terms energy: -118.171039 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -497.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885185 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.077 local terms energy: -145.236362 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -604.971962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117478 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.000 local terms energy: -169.039049 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.741 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -595.910532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.910532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091849 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.007 local terms energy: -162.348242 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.069443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465736 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.002 local terms energy: -161.420362 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -556.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176873 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -153.248 Base-Backbone interact. energy: -1.070 local terms energy: -140.847141 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -529.858902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115591 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.146 local terms energy: -145.261331 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -40.999 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -529.597694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.963978 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.392 local terms energy: -135.008658 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.898068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.694245 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -143.930 Base-Backbone interact. energy: 1.468 local terms energy: -128.515866 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -516.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017049 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.422 local terms energy: -139.145117 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -485.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.836059 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -134.498 Base-Backbone interact. energy: 2.440 local terms energy: -120.210275 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -477.498440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783942 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -134.392 Base-Backbone interact. energy: 6.356 local terms energy: -114.014236 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.510 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660364 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.003 local terms energy: -169.993572 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -52.278 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: 212 Temperature: 0.950000 Total energy: -597.216767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478831 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.000 local terms energy: -162.351505 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -591.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017093 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.616949 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -555.169314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796758 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -150.095 Base-Backbone interact. energy: 1.557 local terms energy: -146.287415 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -42.176 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.617616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072366 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -143.458 Base-Backbone interact. energy: 1.105 local terms energy: -141.710191 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -533.285059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144920 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.900 local terms energy: -130.855308 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -519.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310497 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -141.054 Base-Backbone interact. energy: -1.554 local terms energy: -130.515001 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -494.852163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.852163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.996979 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -129.001 Base-Backbone interact. energy: 0.818 local terms energy: -135.693825 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 3.145 (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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -507.419922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.419922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361113 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -133.189 Base-Backbone interact. energy: 1.668 local terms energy: -129.527078 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -37.289 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -491.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558611 (E_RNA) where: Base-Base interactions energy: -353.403 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.171 local terms energy: -139.327303 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.721 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -605.518532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664903 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.001 local terms energy: -166.470246 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -597.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076195 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.453 local terms energy: -159.937973 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -584.680280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023851 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.293 local terms energy: -157.203799 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.264 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -544.486793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.486793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952359 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.967 local terms energy: -142.070150 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -541.549256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785227 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -146.103 Base-Backbone interact. energy: -1.015 local terms energy: -136.965480 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -545.270878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425725 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.292 local terms energy: -154.511430 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -504.786434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.786434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473871 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -139.609 Base-Backbone interact. energy: 1.999 local terms energy: -134.607449 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -534.131214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010677 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -149.118 Base-Backbone interact. energy: 2.814 local terms energy: -137.423613 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -501.655129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502486 (E_RNA) where: Base-Base interactions energy: -365.657 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.995 local terms energy: -138.850793 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -40.187 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -472.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140826 (E_RNA) where: Base-Base interactions energy: -358.244 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.361 local terms energy: -116.535975 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -34.004 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: 214 Temperature: 0.900000 Total energy: -607.404162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573385 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.021 local terms energy: -165.388926 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.286954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672380 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -157.298534 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.885421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948596 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.003 local terms energy: -146.884615 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -546.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581251 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -145.615 Base-Backbone interact. energy: -1.828 local terms energy: -142.480623 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -536.473345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939445 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -144.900 Base-Backbone interact. energy: 0.344 local terms energy: -140.432238 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.802 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -540.758418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828059 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.752 local terms energy: -142.166501 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -35.144 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.534698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518430 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -143.099 Base-Backbone interact. energy: -1.821 local terms energy: -143.955535 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -534.753453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137221 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -146.576 Base-Backbone interact. energy: 2.815 local terms energy: -141.645965 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -489.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.191799 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.406 local terms energy: -141.061439 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -493.282029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.282029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316417 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.588 local terms energy: -140.303230 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -37.871 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.237166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364189 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.157 local terms energy: -165.251190 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -592.145714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309673 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -163.755373 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -48.889 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.509671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679326 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.043 local terms energy: -173.089511 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -546.885667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712343 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.861 local terms energy: -145.986709 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -542.893020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542581 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.516 local terms energy: -140.259494 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -40.236 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -541.477096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738701 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -147.021 Base-Backbone interact. energy: 0.465 local terms energy: -136.955300 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -524.123087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659202 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.107 local terms energy: -139.522659 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -42.492 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -491.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996057 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.059 local terms energy: -138.003851 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.308 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -515.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531371 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -145.423 Base-Backbone interact. energy: 1.006 local terms energy: -122.311707 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -490.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708610 (E_RNA) where: Base-Base interactions energy: -354.173 where: short stacking energy: -127.894 Base-Backbone interact. energy: 0.336 local terms energy: -138.871580 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.594986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854533 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.004 local terms energy: -163.138711 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.824667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058792 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -160.534293 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -547.511114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.018856 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.673 local terms energy: -129.536326 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -577.136170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573361 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.001 local terms energy: -143.553042 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -552.505926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234316 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.337 local terms energy: -144.630268 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -37.969 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -532.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624952 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -136.401 Base-Backbone interact. energy: -1.349 local terms energy: -141.147458 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -533.131406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324384 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.806 local terms energy: -125.554063 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -509.571723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444618 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -140.538 Base-Backbone interact. energy: -2.140 local terms energy: -125.144638 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -508.506680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.506680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.037026 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.293 local terms energy: -119.982959 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -473.404123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640152 (E_RNA) where: Base-Base interactions energy: -356.586 where: short stacking energy: -130.340 Base-Backbone interact. energy: 0.323 local terms energy: -122.376827 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.173313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.173313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288336 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.052 local terms energy: -169.572571 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855884 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.005 local terms energy: -158.041007 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -560.297307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784154 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -155.821 Base-Backbone interact. energy: 0.315 local terms energy: -143.580060 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -578.526998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868660 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.000 local terms energy: -158.785160 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -541.716398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230578 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.776 local terms energy: -134.851666 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -539.248353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357263 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -152.384 Base-Backbone interact. energy: 4.120 local terms energy: -128.905809 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -532.726522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892758 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -136.346 Base-Backbone interact. energy: 1.772 local terms energy: -140.232352 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -524.012357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384677 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -136.420 Base-Backbone interact. energy: 1.288 local terms energy: -145.308941 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -489.509325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212342 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -138.557 Base-Backbone interact. energy: 0.474 local terms energy: -132.232706 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -472.070667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.070667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418732 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -130.475 Base-Backbone interact. energy: 0.363 local terms energy: -116.009404 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.052964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331316 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.002 local terms energy: -153.653844 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.093 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.391495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576036 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.815 local terms energy: -156.862941 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -560.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688930 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -142.820 Base-Backbone interact. energy: -1.103 local terms energy: -146.635581 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.432320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849740 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.317630 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -545.868541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.868541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950048 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -150.963 Base-Backbone interact. energy: 1.040 local terms energy: -147.972694 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.710 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -535.289230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.376129 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.641 local terms energy: -131.787640 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -527.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525880 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.317 local terms energy: -144.958740 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -519.017245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.017245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589927 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.057 local terms energy: -135.001963 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -516.275243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819647 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -135.711 Base-Backbone interact. energy: 1.672 local terms energy: -134.018035 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.150 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -498.913495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467225 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.327 local terms energy: -120.143376 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -36.281 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -586.522252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150081 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.000 local terms energy: -156.676686 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.816781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260086 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.003 local terms energy: -169.315798 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -553.299161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.299161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152292 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.627 local terms energy: -144.985787 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -537.829828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949928 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.106 local terms energy: -148.762248 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -577.609369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878809 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -151.626544 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -531.434393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461589 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.503 local terms energy: -144.560047 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -539.934545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092012 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -147.735 Base-Backbone interact. energy: 0.711 local terms energy: -138.100471 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -506.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110140 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -144.377 Base-Backbone interact. energy: 0.544 local terms energy: -126.830836 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -492.871764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578131 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -143.392 Base-Backbone interact. energy: 0.255 local terms energy: -110.635461 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -37.013 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -496.845730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555177 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -142.227 Base-Backbone interact. energy: 1.224 local terms energy: -126.305972 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -590.797461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116911 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -157.755282 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -595.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802771 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.000 local terms energy: -160.058235 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -52.330 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -550.281849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988540 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -150.319 Base-Backbone interact. energy: 0.056 local terms energy: -147.234261 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -39.452 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -534.589659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251465 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.348 local terms energy: -147.835747 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 5.662 (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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.243301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603037 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.290 local terms energy: -147.395728 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289567 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -153.516 Base-Backbone interact. energy: 0.052 local terms energy: -134.770247 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -38.738 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -529.252189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.675506 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.260 local terms energy: -136.000851 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -517.048547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715823 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -140.726 Base-Backbone interact. energy: 2.054 local terms energy: -133.211973 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -508.089672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557962 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -138.796 Base-Backbone interact. energy: 3.859 local terms energy: -121.774019 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -39.891 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -495.519167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.519167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633835 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -131.254 Base-Backbone interact. energy: -1.052 local terms energy: -128.945502 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140937 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.629 local terms energy: -150.913955 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -596.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736649 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -162.541941 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -558.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667235 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -151.233 Base-Backbone interact. energy: 0.597 local terms energy: -142.039181 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -573.812418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986112 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.377527 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -526.654894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717051 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.557 local terms energy: -144.610202 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -38.655 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -544.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783600 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.392 local terms energy: -150.769895 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -40.465 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -529.261844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198174 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.262 local terms energy: -138.633063 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -37.633 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -504.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109042 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.846 local terms energy: -124.651490 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -493.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.884810 (E_RNA) where: Base-Base interactions energy: -369.975 where: short stacking energy: -132.330 Base-Backbone interact. energy: 0.096 local terms energy: -127.895469 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -494.360658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104989 (E_RNA) where: Base-Base interactions energy: -381.957 where: short stacking energy: -135.451 Base-Backbone interact. energy: 0.873 local terms energy: -115.021496 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042242 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.179 local terms energy: -170.402303 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -586.859564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201516 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.489091 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -46.400 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.906309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148526 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.002 local terms energy: -161.202224 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -555.671691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894406 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -151.592 Base-Backbone interact. energy: 0.099 local terms energy: -142.994238 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -534.756698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128263 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.494 local terms energy: -137.986639 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -532.644456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525478 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -146.077 Base-Backbone interact. energy: 4.320 local terms energy: -139.475006 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.348 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -513.844887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.175950 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.344 local terms energy: -127.858618 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -515.555009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.555009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261222 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.750 local terms energy: -134.250287 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -505.688019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.556634 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -130.757 Base-Backbone interact. energy: -0.323 local terms energy: -147.028692 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -489.823843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885596 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.877 local terms energy: -130.618600 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.179871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.179871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410750 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.000 local terms energy: -159.902881 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.711366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901812 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.000 local terms energy: -163.514940 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.095423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584064 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.006 local terms energy: -161.309733 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.522 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -527.230666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.230666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214579 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.502 local terms energy: -136.774896 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -37.985 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -536.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460098 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -143.132 Base-Backbone interact. energy: 1.979 local terms energy: -149.704378 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133517 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -141.027 Base-Backbone interact. energy: -1.905 local terms energy: -147.408673 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.714855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715134 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -144.614 Base-Backbone interact. energy: 0.316 local terms energy: -141.397022 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -518.942584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.942584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.957415 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -142.478 Base-Backbone interact. energy: 0.238 local terms energy: -129.405102 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -502.205500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.853142 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -136.134 Base-Backbone interact. energy: -1.085 local terms energy: -127.933861 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -513.449779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150163 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.370 local terms energy: -127.089044 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -39.135 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.337495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637901 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.005 local terms energy: -167.107377 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.905 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: 224 Temperature: 0.950000 Total energy: -597.064339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311715 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -163.173829 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -579.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700425 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.238 local terms energy: -147.214309 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -538.082040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733643 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.123 local terms energy: -144.472899 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -41.277 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -548.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527910 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -145.519 Base-Backbone interact. energy: 0.553 local terms energy: -147.284841 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -40.919 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -523.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.303372 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.190 local terms energy: -136.684857 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -517.490229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.490229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553067 (E_RNA) where: Base-Base interactions energy: -376.834 where: short stacking energy: -139.839 Base-Backbone interact. energy: 4.239 local terms energy: -146.958628 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -518.198893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750203 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.590 local terms energy: -123.365835 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -495.579952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406641 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.910 local terms energy: -111.162504 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.220580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.355251 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.030 local terms energy: -130.883969 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -603.863603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994447 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -161.255345 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.139 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: 225 Temperature: 0.950000 Total energy: -603.848763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.848763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181757 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.698 local terms energy: -162.780585 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.601 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: 225 Temperature: 1.000000 Total energy: -580.838660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016533 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -151.948310 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -48.946 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -561.961843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244474 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.386 local terms energy: -149.057517 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -527.611580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.698441 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -146.602 Base-Backbone interact. energy: -2.431 local terms energy: -136.492948 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -527.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762324 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.807 local terms energy: -132.306205 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -35.926 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -520.384474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545814 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -150.262 Base-Backbone interact. energy: 2.084 local terms energy: -126.194758 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.054 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -490.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416607 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -133.337 Base-Backbone interact. energy: 2.082 local terms energy: -118.519531 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.029 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -517.034924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155460 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -143.194 Base-Backbone interact. energy: 0.964 local terms energy: -135.705757 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.894 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -481.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315418 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.017 local terms energy: -123.666300 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.903 (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: 226 Temperature: 0.900000 Total energy: -599.640634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.640634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020200 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.004 local terms energy: -159.646178 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.983 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -600.012978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509490 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -168.525886 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -584.647175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817027 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.000 local terms energy: -154.882184 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -554.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040888 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -154.703 Base-Backbone interact. energy: 1.738 local terms energy: -141.136256 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -43.050 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -535.297224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667267 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.185 local terms energy: -135.612708 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -41.056 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -522.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647977 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.851 local terms energy: -129.887460 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.333 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -534.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.431603 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.854 local terms energy: -148.595315 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -42.540 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -512.784403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732744 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -142.837 Base-Backbone interact. energy: 5.531 local terms energy: -132.262910 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -491.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178915 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -131.604 Base-Backbone interact. energy: 1.200 local terms energy: -128.118824 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -471.842249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.924593 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.099 local terms energy: -125.658329 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432092 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.366228 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -592.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834793 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.001 local terms energy: -154.340814 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -52.076 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.596261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237412 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.000 local terms energy: -168.309444 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.919 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: 227 Temperature: 1.050000 Total energy: -555.032335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684388 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -148.110 Base-Backbone interact. energy: 2.240 local terms energy: -153.901558 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -534.232847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842236 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.620 local terms energy: -138.032906 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -531.330507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831092 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -141.771 Base-Backbone interact. energy: 0.352 local terms energy: -139.997654 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -517.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700284 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -144.769 Base-Backbone interact. energy: 0.686 local terms energy: -119.624368 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -506.875602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.498179 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.462 local terms energy: -129.857074 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -513.766798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.766798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704663 (E_RNA) where: Base-Base interactions energy: -384.297 where: short stacking energy: -141.957 Base-Backbone interact. energy: 0.682 local terms energy: -131.089768 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -479.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.642163 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.398 local terms energy: -125.819418 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 5.030 (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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.971541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127680 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.002 local terms energy: -170.379976 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.061 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -593.122589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380688 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.123 local terms energy: -159.962381 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879023 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.057 local terms energy: -156.868623 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -563.703696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881244 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.680 local terms energy: -151.501729 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -532.439444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.439444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058077 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.241 local terms energy: -130.766350 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -534.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991531 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -143.903 Base-Backbone interact. energy: 1.588 local terms energy: -141.905061 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -524.441551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.441551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016186 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -149.725 Base-Backbone interact. energy: 0.466 local terms energy: -126.798496 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -39.019 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -514.543972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671820 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.999 local terms energy: -128.266207 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -492.266674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156334 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -130.009 Base-Backbone interact. energy: 0.068 local terms energy: -119.956476 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.891 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -499.149414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.877773 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -142.308 Base-Backbone interact. energy: 2.544 local terms energy: -118.897943 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472852 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -164.122715 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -592.586321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839950 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.805728 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.220 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.795376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154031 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.019 local terms energy: -158.044091 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -543.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201122 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -140.565 Base-Backbone interact. energy: 0.712 local terms energy: -140.914246 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.352185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180563 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.720 local terms energy: -146.709250 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -43.470 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -534.861067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146646 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -147.577 Base-Backbone interact. energy: -1.088 local terms energy: -139.141362 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -41.580 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -540.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702292 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -145.871 Base-Backbone interact. energy: -1.059 local terms energy: -144.081750 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -500.081389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646653 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.146 local terms energy: -129.746032 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -34.960 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.456468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.115153 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -139.930 Base-Backbone interact. energy: 0.751 local terms energy: -112.679357 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -502.088224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.088224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459538 (E_RNA) where: Base-Base interactions energy: -370.646 where: short stacking energy: -143.477 Base-Backbone interact. energy: 0.488 local terms energy: -133.301057 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -603.849745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.145707 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.002 local terms energy: -166.667750 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735390 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.042 local terms energy: -169.864196 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -50.754 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.492881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687048 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.004 local terms energy: -157.153659 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.070 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -557.973305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720318 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -154.842 Base-Backbone interact. energy: 0.628 local terms energy: -148.117573 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -39.732 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: 230 Temperature: 1.100000 Total energy: -562.048739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.048739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160363 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.161 local terms energy: -139.693202 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.908 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -542.287460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882513 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -141.502 Base-Backbone interact. energy: -1.004 local terms energy: -145.984244 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -525.610865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939005 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.415 local terms energy: -137.607681 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -499.311981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.311981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.593382 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.204 local terms energy: -137.249265 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380492 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -138.180 Base-Backbone interact. energy: 0.204 local terms energy: -118.179634 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -38.922 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -472.063600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.063600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.096814 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -130.798 Base-Backbone interact. energy: -2.000 local terms energy: -124.038707 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -595.996776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276002 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.564317 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -592.346665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665743 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.000 local terms energy: -164.503478 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690236 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.002 local terms energy: -159.450784 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -551.327747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128439 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.490 local terms energy: -148.434005 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -42.168 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -542.824365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091414 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.227 local terms energy: -137.602678 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.983 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -548.466787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240173 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -145.365 Base-Backbone interact. energy: 1.607 local terms energy: -145.087748 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.049584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275417 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.585 local terms energy: -125.927754 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -39.938 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -508.823947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.823947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112543 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -142.086 Base-Backbone interact. energy: 0.146 local terms energy: -127.850588 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.289 (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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -494.761448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490165 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -134.681 Base-Backbone interact. energy: 2.836 local terms energy: -127.157681 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -492.269658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357729 (E_RNA) where: Base-Base interactions energy: -378.002 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.399 local terms energy: -114.956623 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -605.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285830 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.001 local terms energy: -169.928476 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -594.701510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145838 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.289 local terms energy: -162.633246 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -577.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492058 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -154.036 Base-Backbone interact. energy: 0.487 local terms energy: -153.262037 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -43.673 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -582.496611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850682 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.718889 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -551.690803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913415 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -150.623 Base-Backbone interact. energy: 2.744 local terms energy: -139.549792 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -541.823956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285963 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.745 local terms energy: -128.862690 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -529.281376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217921 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.196 local terms energy: -140.176526 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.025275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.025275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736909 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -136.348 Base-Backbone interact. energy: 0.523 local terms energy: -133.841809 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -516.780401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.452116 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -132.355 Base-Backbone interact. energy: 5.650 local terms energy: -137.494789 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.636 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -497.223529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.806483 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -128.809 Base-Backbone interact. energy: 0.221 local terms energy: -119.824042 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -35.663 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189032 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.000 local terms energy: -169.622094 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -596.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179772 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.000 local terms energy: -162.052423 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -567.422329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863870 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -152.836 Base-Backbone interact. energy: 3.370 local terms energy: -153.150352 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -44.897 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -585.747724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.994697 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.042 local terms energy: -161.799145 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -540.929994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171605 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -151.252 Base-Backbone interact. energy: 0.248 local terms energy: -125.339644 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -529.272431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.272431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889500 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.710 local terms energy: -140.609411 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -533.390376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161373 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -143.419 Base-Backbone interact. energy: 0.428 local terms energy: -139.832423 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -511.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141945 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -144.347 Base-Backbone interact. energy: -1.468 local terms energy: -127.509465 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -33.661 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -507.901921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140358 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.487 local terms energy: -119.432818 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.391 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -490.295242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567871 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.102 local terms energy: -133.438592 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -40.229 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993219 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -163.416562 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.925 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: 234 Temperature: 0.950000 Total energy: -595.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944089 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.008 local terms energy: -163.966851 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -592.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936697 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.000 local terms energy: -156.562051 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -553.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853883 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.906 local terms energy: -145.501974 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -42.199 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -537.674649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979114 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -147.679 Base-Backbone interact. energy: 1.351 local terms energy: -144.558080 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -37.681 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -527.620772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775189 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -146.775 Base-Backbone interact. energy: 1.958 local terms energy: -130.732413 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.323 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766354 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.314 local terms energy: -137.856873 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.769 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -505.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397705 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.013 local terms energy: -127.318586 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.605 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -511.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790549 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.956 local terms energy: -131.554459 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -36.001 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -454.222560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.222560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622612 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.623 local terms energy: -117.298854 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -606.913374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058380 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.001 local terms energy: -164.413776 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -53.032 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274337 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.043 local terms energy: -167.757867 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.204 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957087 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.002 local terms energy: -161.460182 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -546.889723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.889723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671296 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.792 local terms energy: -136.548787 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -38.091 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721590 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.298 local terms energy: -147.459874 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -41.092 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -538.668942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275522 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.124 local terms energy: -135.674985 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -530.124083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981360 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -139.373 Base-Backbone interact. energy: 0.024 local terms energy: -140.412504 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -36.186 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -511.852665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050118 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.136 local terms energy: -125.348334 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.981 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -496.728247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646567 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -140.516 Base-Backbone interact. energy: 1.585 local terms energy: -131.069005 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -450.433883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226376 (E_RNA) where: Base-Base interactions energy: -344.886 where: short stacking energy: -126.097 Base-Backbone interact. energy: 0.206 local terms energy: -109.546832 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 3.792 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.174217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219991 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.087 local terms energy: -165.208202 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.247 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.826939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128061 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.003 local terms energy: -157.832219 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.873 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -590.374826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659293 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.010 local terms energy: -157.145211 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.976 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -541.595905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675627 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -149.629 Base-Backbone interact. energy: 2.875 local terms energy: -138.165189 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.664593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454000 (E_RNA) where: Base-Base interactions energy: -389.586 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.047 local terms energy: -142.821399 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -515.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429912 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -139.397 Base-Backbone interact. energy: 1.032 local terms energy: -131.880043 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -523.761761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.761761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189458 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -140.649 Base-Backbone interact. energy: 0.508 local terms energy: -129.214797 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -36.886 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -503.250687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834981 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -134.446 Base-Backbone interact. energy: 0.773 local terms energy: -131.621350 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -506.207056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554695 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -137.492 Base-Backbone interact. energy: 1.247 local terms energy: -123.571907 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.990 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -462.685515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.032628 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -128.963 Base-Backbone interact. energy: 0.829 local terms energy: -118.358332 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -601.790523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061575 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.197 local terms energy: -164.808618 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.783 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017391 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.251227 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.544 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: 237 Temperature: 1.000000 Total energy: -591.126041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282187 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.241 local terms energy: -168.483788 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.567 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -559.099077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843991 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.124 local terms energy: -148.173816 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -529.648395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712326 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.132 local terms energy: -132.456691 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -546.272650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972091 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -149.091 Base-Backbone interact. energy: 0.896 local terms energy: -137.457125 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -519.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863091 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.513 local terms energy: -133.640910 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -510.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572296 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.431 local terms energy: -123.145560 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -492.402069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.402069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258977 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -140.159 Base-Backbone interact. energy: 0.155 local terms energy: -112.897317 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -35.201 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -481.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.787913 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.770 local terms energy: -108.139992 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.809254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063346 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.000 local terms energy: -160.536783 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.558213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679770 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -162.592234 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.307 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.011233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173759 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.246 local terms energy: -161.808666 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -563.207382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000577 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.577 local terms energy: -147.119014 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -548.329006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.329006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873347 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -145.325 Base-Backbone interact. energy: 0.865 local terms energy: -148.019319 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -517.523473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880496 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.176 local terms energy: -131.848036 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -525.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406481 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -146.863 Base-Backbone interact. energy: 2.818 local terms energy: -130.250534 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -512.959952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728322 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.365 local terms energy: -142.134447 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -517.984801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.984801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381756 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.765 local terms energy: -126.393079 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -478.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065689 (E_RNA) where: Base-Base interactions energy: -361.990 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.806 local terms energy: -120.269691 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -39.842 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.439481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622095 (E_RNA) where: Base-Base interactions energy: -450.209 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.001 local terms energy: -155.412186 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.594 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: 239 Temperature: 0.950000 Total energy: -596.565088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031602 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.166 local terms energy: -162.825264 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -586.506478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628342 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.002 local terms energy: -153.105127 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -47.856 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -556.116552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.401737 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -149.429 Base-Backbone interact. energy: 0.864 local terms energy: -145.586848 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -541.128441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745094 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.051 local terms energy: -139.666481 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -41.453 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -543.711274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012694 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -145.751 Base-Backbone interact. energy: 1.289 local terms energy: -142.170132 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -516.015519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668394 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -148.525 Base-Backbone interact. energy: 4.165 local terms energy: -126.593552 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -513.893740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.435157 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.080 local terms energy: -126.494804 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323219 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -135.354 Base-Backbone interact. energy: -1.311 local terms energy: -115.696115 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -483.844924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083716 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.790 local terms energy: -109.859220 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.132029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336106 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.000 local terms energy: -160.746504 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.230982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558190 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.000 local terms energy: -163.395839 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.586652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844333 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.395 local terms energy: -164.629194 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -560.617067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094572 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -148.812 Base-Backbone interact. energy: 1.591 local terms energy: -136.623394 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -538.058941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.058941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844958 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.088 local terms energy: -144.585683 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -547.308035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678901 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.583 local terms energy: -144.319480 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -535.673361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701192 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -148.865 Base-Backbone interact. energy: 2.036 local terms energy: -140.727634 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -499.813462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604371 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -132.699 Base-Backbone interact. energy: 1.542 local terms energy: -125.446230 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.087121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235138 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.336 local terms energy: -131.212816 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.503 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -470.216064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594195 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -131.302 Base-Backbone interact. energy: 1.761 local terms energy: -132.693587 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -40.160 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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -596.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181096 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.003 local terms energy: -161.930704 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.045 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -596.648888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749128 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -166.824679 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.324 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -583.037183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159180 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.015 local terms energy: -158.315411 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.584 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -551.941742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170321 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.053 local terms energy: -141.595517 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -549.103429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304127 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -147.400 Base-Backbone interact. energy: 0.660 local terms energy: -145.781824 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -542.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607874 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -150.542 Base-Backbone interact. energy: 1.222 local terms energy: -141.912838 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -528.189115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.246294 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.183 local terms energy: -141.291135 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -511.882372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501029 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -139.179 Base-Backbone interact. energy: -1.446 local terms energy: -137.805353 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -38.880 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -511.043894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620144 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.479 local terms energy: -127.145688 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.996 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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -464.397263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364351 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -118.299 Base-Backbone interact. energy: -1.256 local terms energy: -125.982724 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.846633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921241 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.252 local terms energy: -159.780318 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.281 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -596.644514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.644514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682071 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.008 local terms energy: -162.033876 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -591.458686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517097 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.000 local terms energy: -158.395221 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -556.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003222 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.072 local terms energy: -148.966818 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.900 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -535.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951213 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -150.334 Base-Backbone interact. energy: 2.361 local terms energy: -141.860496 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -535.712015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818766 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -148.222 Base-Backbone interact. energy: 3.055 local terms energy: -136.069348 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -39.742 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -526.929581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.929581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957861 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -144.900 Base-Backbone interact. energy: 0.507 local terms energy: -130.336337 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -513.530942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.530942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.363547 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -141.763 Base-Backbone interact. energy: 0.354 local terms energy: -136.946803 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -504.757306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.757306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820277 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.793 local terms energy: -133.008154 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.763 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: 242 Temperature: 1.350000 Total energy: -471.884377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426008 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.759 local terms energy: -111.955278 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -33.255 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.476789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766757 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.991607 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685482 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.042 local terms energy: -161.234787 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.796 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -584.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274855 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.053222 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.821 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: 243 Temperature: 1.050000 Total energy: -547.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330993 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -146.178 Base-Backbone interact. energy: 2.537 local terms energy: -148.349497 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -540.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583053 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.245 local terms energy: -143.635086 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -37.460 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -529.469452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547301 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.019 local terms energy: -137.465421 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -42.871 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -531.209986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331004 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.181 local terms energy: -145.206681 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -516.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.314647 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.610 local terms energy: -118.243330 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -513.821072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534258 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -140.916 Base-Backbone interact. energy: 1.622 local terms energy: -137.660582 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -444.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.741565 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -116.250 Base-Backbone interact. energy: -1.800 local terms energy: -123.666356 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -607.763542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878767 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -166.910144 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -594.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183213 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -158.732189 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -587.718569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033883 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.006 local terms energy: -163.050087 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.775 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -553.380621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668458 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -150.841 Base-Backbone interact. energy: 1.015 local terms energy: -149.641483 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.463940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665924 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.374 local terms energy: -136.619021 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -39.396 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -531.414553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924870 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -144.380 Base-Backbone interact. energy: 2.427 local terms energy: -134.812926 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -529.811071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396557 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.859 local terms energy: -132.897488 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -517.281072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863644 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.106 local terms energy: -125.258218 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -38.582 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -499.109338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605120 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -133.574 Base-Backbone interact. energy: -1.206 local terms energy: -126.747159 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -35.544 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -457.173839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.173839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.819384 (E_RNA) where: Base-Base interactions energy: -352.391 where: short stacking energy: -127.734 Base-Backbone interact. energy: 1.380 local terms energy: -111.807892 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -600.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351979 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.876741 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -595.950752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080233 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.123 local terms energy: -163.846601 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -591.015616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533784 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.382206 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -544.863803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066421 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -146.161 Base-Backbone interact. energy: -1.109 local terms energy: -150.388510 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -38.685 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -539.123461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268904 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.204 local terms energy: -134.502846 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -40.382 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -533.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996932 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -146.910 Base-Backbone interact. energy: 2.077 local terms energy: -140.217062 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -522.091083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.779934 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -138.750 Base-Backbone interact. energy: 3.448 local terms energy: -133.979011 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -37.200 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -508.644407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149581 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -137.669 Base-Backbone interact. energy: 0.370 local terms energy: -127.320445 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -505.402503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.402503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098047 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.022 local terms energy: -123.143653 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -451.229700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.229700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.558106 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -124.904 Base-Backbone interact. energy: 0.749 local terms energy: -117.776593 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -602.888719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118589 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.003 local terms energy: -166.071460 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -596.577520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646636 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.728524 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.108 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -588.482134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899118 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.315 local terms energy: -157.887336 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -543.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206918 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -153.822 Base-Backbone interact. energy: 0.211 local terms energy: -146.059616 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -536.581476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170265 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.123 local terms energy: -138.383968 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -535.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045262 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -143.902 Base-Backbone interact. energy: 2.614 local terms energy: -139.268212 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -501.036682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.036682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147742 (E_RNA) where: Base-Base interactions energy: -372.359 where: short stacking energy: -138.106 Base-Backbone interact. energy: 1.257 local terms energy: -132.045275 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -502.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.333179 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -140.901 Base-Backbone interact. energy: 0.933 local terms energy: -118.844434 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.407 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -494.649997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004259 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.569 local terms energy: -134.105169 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -469.724960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972923 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.802 local terms energy: -118.337748 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -29.929 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -599.463753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556196 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -159.750439 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728160 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.122 local terms energy: -169.048104 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.817 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.562617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748518 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.239 local terms energy: -155.876782 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -561.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015517 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.680 local terms energy: -152.726595 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929606 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -146.489 Base-Backbone interact. energy: 4.975 local terms energy: -141.105646 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -524.928647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452877 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.081 local terms energy: -132.611144 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -528.377066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587592 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -144.158 Base-Backbone interact. energy: 2.169 local terms energy: -130.170744 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -512.902192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.360662 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -144.188 Base-Backbone interact. energy: 5.389 local terms energy: -131.937917 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.055 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -500.010675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022609 (E_RNA) where: Base-Base interactions energy: -375.580 where: short stacking energy: -138.233 Base-Backbone interact. energy: -1.262 local terms energy: -127.180709 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -458.073625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.073625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256217 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -128.782 Base-Backbone interact. energy: 0.357 local terms energy: -126.267781 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -32.234 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.837071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891527 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.129 local terms energy: -160.763742 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.630 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -600.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704456 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.333 local terms energy: -163.050822 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -579.669855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333080 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -157.766 Base-Backbone interact. energy: 0.747 local terms energy: -160.882044 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -46.521 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -554.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559411 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.418 local terms energy: -148.640993 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -539.959387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.959387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788335 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.033 local terms energy: -145.898472 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.551 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: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -539.919299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109728 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.912 local terms energy: -147.065117 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.871 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -531.965445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.965445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618334 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -145.482 Base-Backbone interact. energy: 0.604 local terms energy: -131.538375 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -535.190894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.144395 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -148.578 Base-Backbone interact. energy: 1.919 local terms energy: -138.082531 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -463.194927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348455 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.513 local terms energy: -124.787771 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -493.756213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630683 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.770 local terms energy: -130.140034 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.141 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -606.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628001 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.009 local terms energy: -169.481822 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -592.292619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553823 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.243 local terms energy: -161.873750 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.919 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -586.141471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381266 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.002 local terms energy: -153.102119 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -558.054224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560229 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.298 local terms energy: -137.766534 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -541.153937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784505 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -150.259 Base-Backbone interact. energy: 1.535 local terms energy: -129.397830 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -40.345 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -538.807900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.142308 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.028 local terms energy: -137.793644 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -522.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.769103 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.791 local terms energy: -134.465001 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -527.316230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923328 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.703 local terms energy: -129.649501 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -458.520731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.952537 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.925 local terms energy: -130.385680 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -487.456075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.456075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075284 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.575 local terms energy: -121.603198 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.093891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195550 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.000 local terms energy: -167.216674 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -52.256 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: 250 Temperature: 0.950000 Total energy: -582.758963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071325 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.042 local terms energy: -161.399695 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -565.194347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396501 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -154.854 Base-Backbone interact. energy: -2.014 local terms energy: -146.757823 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -39.140 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -577.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564626 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.007 local terms energy: -162.709703 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -551.606659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159700 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -157.902 Base-Backbone interact. energy: 4.515 local terms energy: -152.577671 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -42.180 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -540.079155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.079155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279517 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -146.194 Base-Backbone interact. energy: 0.139 local terms energy: -141.658550 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.734 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -526.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.823322 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.540 local terms energy: -144.420709 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -519.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798515 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.521 local terms energy: -129.688767 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -38.013 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -508.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058042 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.839 local terms energy: -127.308778 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -474.998396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.998396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.681897 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.338 local terms energy: -119.914113 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.840416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905446 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -165.001051 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -52.229 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.677383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089450 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.332 local terms energy: -155.861497 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -560.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575497 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -158.246 Base-Backbone interact. energy: 0.194 local terms energy: -143.218228 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -579.377984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308819 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.000 local terms energy: -159.019279 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -550.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600768 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -151.396 Base-Backbone interact. energy: 6.644 local terms energy: -153.921832 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -529.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.059090 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.103 local terms energy: -138.981640 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -539.311568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.311568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115055 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -149.713 Base-Backbone interact. energy: 1.579 local terms energy: -145.598531 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -42.689 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -507.785948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036670 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.109 local terms energy: -133.734127 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -519.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.879044 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.341 local terms energy: -132.248560 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.569 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -489.855636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.855636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428571 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.942 local terms energy: -126.985948 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.385420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716437 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.013 local terms energy: -161.329707 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.510185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728952 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.958247 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.942260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069420 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.691417 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -547.816549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416826 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.197 local terms energy: -140.947545 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -546.018164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453416 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.196 local terms energy: -136.496928 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -534.006023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647551 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.044 local terms energy: -144.216395 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -508.537989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584246 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.167 local terms energy: -127.478252 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -525.492756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399347 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -139.229 Base-Backbone interact. energy: 0.345 local terms energy: -146.740563 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -511.299304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032255 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -144.577 Base-Backbone interact. energy: 0.203 local terms energy: -116.540861 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -39.797 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -492.190093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927838 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -128.020 Base-Backbone interact. energy: 0.129 local terms energy: -128.115494 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -602.387996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519789 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.013 local terms energy: -168.094103 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.883 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: 253 Temperature: 0.950000 Total energy: -597.052299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416769 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.000 local terms energy: -159.927577 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.948639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754957 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.000 local terms energy: -163.179258 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.227 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -560.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751127 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -151.612 Base-Backbone interact. energy: 0.557 local terms energy: -143.769865 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -547.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411945 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -153.890 Base-Backbone interact. energy: -1.001 local terms energy: -138.380020 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -525.456102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633018 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -142.823 Base-Backbone interact. energy: -1.196 local terms energy: -134.325206 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -535.478997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942963 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.028 local terms energy: -132.188267 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -517.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.021087 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -142.812 Base-Backbone interact. energy: 8.316 local terms energy: -141.617848 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -512.607572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.336195 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.542 local terms energy: -127.671295 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -501.553669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864235 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -147.387 Base-Backbone interact. energy: 1.600 local terms energy: -124.974190 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -591.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655058 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.018 local terms energy: -162.035571 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660268 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.001 local terms energy: -167.756065 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -591.045279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289339 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.000 local terms energy: -166.256198 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -568.373790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768372 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -153.668 Base-Backbone interact. energy: 0.121 local terms energy: -146.925946 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -529.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545066 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.457 local terms energy: -138.494520 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.819799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.819799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274041 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -147.377 Base-Backbone interact. energy: 0.053 local terms energy: -134.303982 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -517.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349302 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.643 local terms energy: -133.214318 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.357 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -517.172202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.030899 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -147.509 Base-Backbone interact. energy: 1.937 local terms energy: -130.979618 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -38.893 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -495.809886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.855805 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.113 local terms energy: -130.080603 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -493.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.586303 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -137.547 Base-Backbone interact. energy: 0.210 local terms energy: -117.818708 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -38.959 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -599.254518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053473 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.002 local terms energy: -162.484640 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.056 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -598.613377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040194 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.247 local terms energy: -161.490225 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.615221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041796 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.770280 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -553.703218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336427 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -151.789 Base-Backbone interact. energy: 1.524 local terms energy: -144.500216 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -551.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320229 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -148.527 Base-Backbone interact. energy: 2.158 local terms energy: -143.246128 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -534.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745381 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.242 local terms energy: -139.645932 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -523.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014053 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -136.656 Base-Backbone interact. energy: -1.102 local terms energy: -136.385276 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -501.124475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.124475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076513 (E_RNA) where: Base-Base interactions energy: -364.172 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.531 local terms energy: -138.373722 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -502.755465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251498 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.193 local terms energy: -117.539779 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.740 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -497.888002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825406 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -136.323 Base-Backbone interact. energy: 1.025 local terms energy: -118.317273 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -38.608 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -598.696587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289395 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.012 local terms energy: -169.079182 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.107 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -598.982889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.133719 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.001 local terms energy: -156.696726 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.441 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -593.622742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113893 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -166.789497 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.830 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -539.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874909 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -148.098 Base-Backbone interact. energy: 5.084 local terms energy: -140.012996 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -37.439 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -548.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302733 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -150.695 Base-Backbone interact. energy: 0.342 local terms energy: -147.247730 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -528.286424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.117319 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.428 local terms energy: -140.811387 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.199 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -513.679978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352831 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.290 local terms energy: -121.486771 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -508.890162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.890162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431755 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.186 local terms energy: -141.940800 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -495.977626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.977626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941960 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -135.804 Base-Backbone interact. energy: 0.631 local terms energy: -128.958119 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 3.964 (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: 256 Temperature: 1.350000 Total energy: -500.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.754375 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.181 local terms energy: -126.211424 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -39.232 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396723 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.166 local terms energy: -164.114523 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447079 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.014 local terms energy: -162.795494 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -591.998114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386990 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.042 local terms energy: -161.870344 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -558.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141994 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -147.294 Base-Backbone interact. energy: 0.485 local terms energy: -150.853361 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -547.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708192 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.878 local terms energy: -132.133564 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -535.833087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.833087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132203 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -145.314 Base-Backbone interact. energy: 2.944 local terms energy: -136.234135 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -38.942 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -524.161977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771443 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.547 local terms energy: -133.127266 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -513.504242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080826 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.902 local terms energy: -132.746028 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -36.741 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -474.696555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.696555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743930 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.198 local terms energy: -102.928825 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -478.243391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400254 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.149 local terms energy: -127.597986 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 3.157 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.294660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354039 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.000 local terms energy: -168.616056 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937722 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.011 local terms energy: -167.758394 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.250 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -583.986711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215872 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.042 local terms energy: -145.292682 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -548.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429495 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -153.368 Base-Backbone interact. energy: 2.088 local terms energy: -142.333540 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -545.477574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323407 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.520 local terms energy: -155.678701 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -528.304623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694703 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -140.684 Base-Backbone interact. energy: 1.722 local terms energy: -134.941324 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -509.488886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.488886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951846 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.549 local terms energy: -128.290023 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -522.616431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403624 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -141.732 Base-Backbone interact. energy: 0.760 local terms energy: -137.197846 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -496.576429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.213866 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -140.890 Base-Backbone interact. energy: -1.367 local terms energy: -132.609531 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 5.637 (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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -489.014934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.014934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.834432 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.879 local terms energy: -120.623468 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.500 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -599.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144160 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.003 local terms energy: -161.410015 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -586.281107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409000 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.631 local terms energy: -160.426929 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -51.707 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -593.340381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428841 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.000 local terms energy: -160.416148 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -547.170126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514883 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -153.912 Base-Backbone interact. energy: 0.154 local terms energy: -143.687547 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -549.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.932206 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -150.449 Base-Backbone interact. energy: 1.123 local terms energy: -136.962422 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -502.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747274 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.259 local terms energy: -129.293002 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -502.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750940 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.105 local terms energy: -130.749366 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -505.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.946951 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.031 local terms energy: -126.689262 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -491.083211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.404406 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -133.493 Base-Backbone interact. energy: -1.487 local terms energy: -125.970350 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 4.321 (S_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: 259 Temperature: 1.350000 Total energy: -470.842812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279499 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -129.109 Base-Backbone interact. energy: 0.206 local terms energy: -128.865713 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094995 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.003 local terms energy: -162.917055 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -52.930 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -597.148951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503681 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.013 local terms energy: -162.642921 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.319539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540727 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -165.673964 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -547.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214975 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -152.810 Base-Backbone interact. energy: 0.384 local terms energy: -137.381035 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -550.988795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385160 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -150.979 Base-Backbone interact. energy: 0.303 local terms energy: -135.898756 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -502.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668145 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.988 local terms energy: -133.492783 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -516.291340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.291340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972597 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.133 local terms energy: -132.400020 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -510.781766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699091 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -137.006 Base-Backbone interact. energy: 1.275 local terms energy: -140.180985 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -487.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820557 (E_RNA) where: Base-Base interactions energy: -359.681 where: short stacking energy: -134.262 Base-Backbone interact. energy: -1.309 local terms energy: -133.830040 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 7.706 (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: 260 Temperature: 1.350000 Total energy: -478.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838045 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -138.686 Base-Backbone interact. energy: 2.677 local terms energy: -114.537248 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.769195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.951481 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -172.377763 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -603.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886182 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.004 local terms energy: -168.396464 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -586.175830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739202 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.003 local terms energy: -156.989390 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -554.104836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434370 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.736 local terms energy: -151.113870 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -549.288419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407954 (E_RNA) where: Base-Base interactions energy: -410.566 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.604 local terms energy: -138.487664 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -529.178789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526128 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -146.072 Base-Backbone interact. energy: 0.291 local terms energy: -142.139094 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -517.094760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861482 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.123 local terms energy: -137.967052 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -505.522337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.522337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232481 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.037 local terms energy: -123.566676 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -35.696 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -496.917688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.917688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940287 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.268 local terms energy: -130.048076 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -469.784895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.784895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.569307 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.715 local terms energy: -119.738604 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -602.394274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953675 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.042 local terms energy: -158.042328 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.851 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.639272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737145 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.057 local terms energy: -159.503329 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.606 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -561.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352306 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.329 local terms energy: -151.585676 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.929 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -579.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494679 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.613 local terms energy: -159.317180 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.546 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -530.593728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390375 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -146.618 Base-Backbone interact. energy: 0.461 local terms energy: -145.260357 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -39.060 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -537.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758765 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.240 local terms energy: -133.960621 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.604 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -516.197055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758722 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.554 local terms energy: -134.491405 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -488.465352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.465352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524943 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -131.320 Base-Backbone interact. energy: 0.027 local terms energy: -129.481318 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -483.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884029 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.668 local terms energy: -123.935417 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -34.574 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -461.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976901 (E_RNA) where: Base-Base interactions energy: -361.145 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.090 local terms energy: -104.741974 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -34.081 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -600.520046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.918223 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.907000 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -588.081673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227553 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.048 local terms energy: -155.972260 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.317 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -560.857507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045746 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.329 local terms energy: -155.566813 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -42.072 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -585.005696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326611 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.002 local terms energy: -160.000538 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -525.136489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.541683 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.569 local terms energy: -135.313644 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -543.164834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.164834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477531 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -141.018 Base-Backbone interact. energy: 1.292 local terms energy: -142.094945 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.606 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -517.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939894 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -138.471 Base-Backbone interact. energy: -1.028 local terms energy: -142.071230 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -499.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172727 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -135.974 Base-Backbone interact. energy: 1.557 local terms energy: -119.458215 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -463.065629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.065629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026721 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -120.681 Base-Backbone interact. energy: 0.010 local terms energy: -116.054682 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.999748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602219 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.778 local terms energy: -128.615715 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.192409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500431 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.000 local terms energy: -163.999428 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129877 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.044 local terms energy: -155.750080 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.035 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: 264 Temperature: 1.000000 Total energy: -586.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015039 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.003 local terms energy: -162.530382 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.673 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -557.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332449 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -142.179 Base-Backbone interact. energy: 3.451 local terms energy: -150.407243 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -543.812431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948833 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -147.426 Base-Backbone interact. energy: 1.268 local terms energy: -130.591431 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -41.815 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -516.422857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676468 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -145.970 Base-Backbone interact. energy: 0.057 local terms energy: -128.393395 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 2.254 (S_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: 264 Temperature: 1.200000 Total energy: -517.164414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053902 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -143.145 Base-Backbone interact. energy: 1.702 local terms energy: -131.248700 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 4.889 (S_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: 264 Temperature: 1.250000 Total energy: -492.091358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.091358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859369 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.052 local terms energy: -141.733457 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -486.410185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.410185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981686 (E_RNA) where: Base-Base interactions energy: -353.084 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.338 local terms energy: -134.559773 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -474.104874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.104874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.160876 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.344 local terms energy: -128.096834 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.520858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653142 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.005 local terms energy: -168.588863 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.083073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272162 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.685053 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.114 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: 265 Temperature: 1.000000 Total energy: -583.679166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152477 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.280231 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -557.171324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756620 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.394 local terms energy: -154.699054 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.772 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -551.230260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537028 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -150.170 Base-Backbone interact. energy: 6.942 local terms energy: -135.633720 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -526.375541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.375541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878746 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.931 local terms energy: -137.783499 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -502.846313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103433 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -143.059 Base-Backbone interact. energy: 0.962 local terms energy: -114.917526 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.729 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -494.404241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135868 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.254 local terms energy: -115.063259 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -486.439114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011867 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.044 local terms energy: -132.846158 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -35.519 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -480.635118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.900462 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.027 local terms energy: -123.368047 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.440815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100652 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.002 local terms energy: -168.540225 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.433 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -596.998044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272347 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.575 local terms energy: -167.270748 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.937 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -562.500148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.256581 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -149.102 Base-Backbone interact. energy: 1.796 local terms energy: -140.365477 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.983978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267388 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.122 local terms energy: -148.603984 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -549.757561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536811 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -148.828 Base-Backbone interact. energy: 1.200 local terms energy: -143.012378 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -43.170 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -538.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304930 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -146.841 Base-Backbone interact. energy: 1.903 local terms energy: -135.887420 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -39.683 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -514.228453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212069 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.447 local terms energy: -145.186652 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.891 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -497.140027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616029 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -139.221 Base-Backbone interact. energy: 1.152 local terms energy: -124.673250 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -37.849 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -490.539037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.539037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416256 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -138.634 Base-Backbone interact. energy: 1.697 local terms energy: -121.921754 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -461.368568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.368568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541362 (E_RNA) where: Base-Base interactions energy: -341.570 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.424 local terms energy: -123.547702 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -33.007 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -602.684581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015198 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.002 local terms energy: -162.737083 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -595.125874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191723 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.003 local terms energy: -159.175113 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -560.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044990 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.407 local terms energy: -149.257219 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -581.104064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388926 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.003 local terms energy: -159.252343 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -553.634768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979098 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.376 local terms energy: -138.698316 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -41.253 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: 267 Temperature: 1.150000 Total energy: -537.088705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.796169 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -149.464 Base-Backbone interact. energy: -1.018 local terms energy: -144.352093 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -506.453263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.203194 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -141.475 Base-Backbone interact. energy: 0.683 local terms energy: -132.412808 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -516.284781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.284781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937982 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -139.558 Base-Backbone interact. energy: 5.800 local terms energy: -135.194679 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -38.712 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -490.668843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433784 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.442 local terms energy: -131.742654 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -37.802 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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -458.160477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470260 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -119.250 Base-Backbone interact. energy: 0.843 local terms energy: -123.250103 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 5.310 (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: 268 Temperature: 0.900000 Total energy: -607.643941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739111 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -163.683876 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.324 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.119454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224876 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -158.681082 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -596.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808298 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.000 local terms energy: -156.077150 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -562.782856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098540 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -148.391 Base-Backbone interact. energy: 0.833 local terms energy: -149.472407 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -553.889239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.814464 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -155.412 Base-Backbone interact. energy: 0.427 local terms energy: -145.094115 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -526.675058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409715 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -140.339 Base-Backbone interact. energy: 0.352 local terms energy: -140.172727 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -36.600 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988154 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -147.289 Base-Backbone interact. energy: 1.855 local terms energy: -122.697783 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -509.720940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772796 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.029 local terms energy: -130.937975 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.052 (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: 268 Temperature: 1.300000 Total energy: -508.106743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373842 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.110 local terms energy: -126.748981 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -38.693 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -482.642712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101418 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -128.461 Base-Backbone interact. energy: 4.265 local terms energy: -133.056748 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -597.649035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872734 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.002 local terms energy: -157.900872 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.073 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.362753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853509 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.004 local terms energy: -162.914542 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.458 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -580.017837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059749 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.002 local terms energy: -147.822852 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -564.706687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894409 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -156.563 Base-Backbone interact. energy: 4.032 local terms energy: -147.157354 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -526.033169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983000 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -141.887 Base-Backbone interact. energy: 0.569 local terms energy: -141.398410 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -40.608 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -526.113955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949398 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -150.762 Base-Backbone interact. energy: 6.565 local terms energy: -137.378896 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -521.596376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.596376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483666 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -146.530 Base-Backbone interact. energy: 1.827 local terms energy: -133.102097 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -521.213530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993451 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -134.048 Base-Backbone interact. energy: 1.325 local terms energy: -141.056072 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -482.817419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684991 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -132.936 Base-Backbone interact. energy: 2.196 local terms energy: -125.258199 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -493.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112312 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -126.050 Base-Backbone interact. energy: 1.255 local terms energy: -140.288234 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -37.521 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -603.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264344 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -169.983601 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.197 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.742433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024530 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.245 local terms energy: -155.115156 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -561.910082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429980 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -155.463 Base-Backbone interact. energy: 0.316 local terms energy: -148.241304 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.777860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011490 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.001 local terms energy: -155.763062 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -546.658833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438052 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.484 local terms energy: -141.746461 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -511.658221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126111 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.108 local terms energy: -127.031470 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.621 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -525.086499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.858657 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.512 local terms energy: -147.201441 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -509.144316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895579 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.117 local terms energy: -140.155710 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.753 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -503.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598944 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -134.581 Base-Backbone interact. energy: 2.160 local terms energy: -122.215942 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -475.404497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.404497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.060949 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.154 local terms energy: -127.809505 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -35.606 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -601.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569815 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.575 local terms energy: -162.514154 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.643235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945188 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.002 local terms energy: -161.300825 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -554.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212073 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.402 local terms energy: -145.905772 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -576.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545708 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.009 local terms energy: -164.612742 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -543.809483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087523 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -143.698 Base-Backbone interact. energy: 0.938 local terms energy: -146.971329 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.946 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -508.610397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.271393 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.528 local terms energy: -134.827106 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.661 (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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -504.422274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.422274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064897 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -138.742 Base-Backbone interact. energy: 2.229 local terms energy: -134.271743 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.976 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -481.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.443065 (E_RNA) where: Base-Base interactions energy: -353.619 where: short stacking energy: -126.172 Base-Backbone interact. energy: 0.474 local terms energy: -133.297864 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -488.392219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.392219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477043 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -133.345 Base-Backbone interact. energy: 2.271 local terms energy: -134.103691 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -486.943463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.943463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994768 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -133.987 Base-Backbone interact. energy: 2.610 local terms energy: -136.655145 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -596.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322911 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -157.804763 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -600.776045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936011 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.002 local terms energy: -164.818966 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -582.399696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627112 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.152200 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.231 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: 272 Temperature: 1.050000 Total energy: -559.746336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160945 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -144.221 Base-Backbone interact. energy: 0.389 local terms energy: -155.780409 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -534.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.652114 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.241 local terms energy: -141.893434 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.995 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.636665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849195 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -152.871 Base-Backbone interact. energy: 3.805 local terms energy: -132.433632 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -513.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.816839 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -145.989 Base-Backbone interact. energy: 0.770 local terms energy: -132.493369 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -492.832416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330803 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.712 local terms energy: -139.305841 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -496.052662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.834536 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.470 local terms energy: -135.437663 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -495.805800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.805800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.670067 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.371 local terms energy: -117.441889 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -36.446 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.080165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367785 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.000 local terms energy: -170.009508 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916719 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.001 local terms energy: -156.209428 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -580.671596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819383 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.122 local terms energy: -148.052375 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -556.721680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107124 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.199 local terms energy: -146.310665 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -41.940 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: 273 Temperature: 1.100000 Total energy: -531.170069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.170069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556440 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -148.129 Base-Backbone interact. energy: 0.477 local terms energy: -143.831207 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -542.054292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.054292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641141 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -148.731 Base-Backbone interact. energy: 2.180 local terms energy: -141.400163 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.180 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -497.563395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504789 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.175 local terms energy: -124.128901 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -503.794448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276275 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -135.512 Base-Backbone interact. energy: 1.576 local terms energy: -142.358036 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -495.521543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126113 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.675 local terms energy: -131.354770 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -489.704204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.774173 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -130.835 Base-Backbone interact. energy: 0.712 local terms energy: -127.346969 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.180 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.148562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389848 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.000 local terms energy: -165.920529 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.652 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.247911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473370 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -166.799383 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -566.791887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174885 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -158.239 Base-Backbone interact. energy: 0.094 local terms energy: -149.930823 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -575.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890871 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.000 local terms energy: -154.648038 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.503 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -549.722668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213794 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.094 local terms energy: -148.443302 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -529.755026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767695 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.198 local terms energy: -141.644781 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -509.617230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.617230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.517911 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.849 local terms energy: -125.291293 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -37.675 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -502.826548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697323 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -137.132 Base-Backbone interact. energy: 0.619 local terms energy: -122.139922 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -36.671 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -501.580271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.580271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439530 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -138.070 Base-Backbone interact. energy: 1.370 local terms energy: -133.992291 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -479.588544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314734 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.545 local terms energy: -121.449112 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.549 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -609.353441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571814 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -178.053080 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -52.449 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: 275 Temperature: 0.950000 Total energy: -599.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964771 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -164.891247 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.855 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: 275 Temperature: 1.000000 Total energy: -553.682489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503660 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -155.843 Base-Backbone interact. energy: 2.240 local terms energy: -142.016506 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846546 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.062 local terms energy: -157.697031 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -547.739203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.739203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940113 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -154.727 Base-Backbone interact. energy: 2.293 local terms energy: -148.591886 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -43.342 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -534.169721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.506656 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.919 local terms energy: -136.858873 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.037 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: 275 Temperature: 1.200000 Total energy: -517.115829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216421 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -144.915 Base-Backbone interact. energy: 1.167 local terms energy: -134.198139 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -486.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929165 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -132.792 Base-Backbone interact. energy: -1.025 local terms energy: -122.424519 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 3.599 (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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -503.717567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.533348 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.819 local terms energy: -135.815398 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -486.004548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.004548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433453 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -129.767 Base-Backbone interact. energy: 2.427 local terms energy: -133.749305 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -40.922 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -603.950624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302803 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.160341 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -592.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871095 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -164.866542 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.306 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.189599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444986 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.002 local terms energy: -170.405289 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.282 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -563.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297987 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.412 local terms energy: -147.535469 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -546.366542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842398 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -144.767 Base-Backbone interact. energy: 0.256 local terms energy: -139.337729 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -525.509130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324261 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.496 local terms energy: -145.403944 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -42.316 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -518.628754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355317 (E_RNA) where: Base-Base interactions energy: -389.704 where: short stacking energy: -151.465 Base-Backbone interact. energy: 3.458 local terms energy: -134.109471 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.727 (S_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: 276 Temperature: 1.250000 Total energy: -494.350832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.350832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246488 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.236 local terms energy: -124.103038 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.845 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: 276 Temperature: 1.300000 Total energy: -492.568605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399824 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -141.213 Base-Backbone interact. energy: 0.799 local terms energy: -121.116782 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -41.282 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -513.005961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.005961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851249 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -142.964 Base-Backbone interact. energy: 1.747 local terms energy: -124.077035 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.415 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.190178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458906 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -167.193749 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.141 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.759672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.800523 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.360 local terms energy: -168.258272 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -592.015094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396177 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.002 local terms energy: -159.293779 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.377 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -559.738481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444072 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.099 local terms energy: -156.895043 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.357 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -549.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429873 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -152.736 Base-Backbone interact. energy: 2.291 local terms energy: -143.492524 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -519.629793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623729 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -145.038 Base-Backbone interact. energy: 6.432 local terms energy: -139.402438 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -509.157002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499740 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.263 local terms energy: -139.199430 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -494.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179965 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.976 local terms energy: -130.880228 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -478.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.498964 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -126.511 Base-Backbone interact. energy: 0.039 local terms energy: -116.251283 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -511.036226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651395 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -141.049 Base-Backbone interact. energy: 0.456 local terms energy: -133.620889 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -36.490 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -603.903863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021013 (E_RNA) where: Base-Base interactions energy: -446.019 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.000 local terms energy: -158.001942 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.709594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270420 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.564 local terms energy: -166.949936 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.777945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842038 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.007 local terms energy: -166.066553 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -552.030850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504698 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -155.720 Base-Backbone interact. energy: 3.092 local terms energy: -142.227654 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -518.842792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375058 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.085 local terms energy: -146.465317 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -544.628847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599280 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -153.175 Base-Backbone interact. energy: 1.866 local terms energy: -135.794985 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -496.159979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.849522 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.758 local terms energy: -119.482458 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.571 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -509.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656612 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -146.428 Base-Backbone interact. energy: -1.260 local terms energy: -131.057061 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.953 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -503.412444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.412444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.403388 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -145.848 Base-Backbone interact. energy: 2.367 local terms energy: -131.599951 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -468.066075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.377814 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -125.202 Base-Backbone interact. energy: 0.166 local terms energy: -114.863526 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 4.312 (S_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: 279 Temperature: 0.900000 Total energy: -603.944997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.944997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166068 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -164.941695 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.011 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502643 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.000 local terms energy: -170.311801 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.813 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -580.429141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631137 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.244 local terms energy: -145.396895 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.369 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -551.509137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821352 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.016 local terms energy: -144.501370 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.920 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -529.500357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218011 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.067 local terms energy: -129.142326 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -550.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037475 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -149.481 Base-Backbone interact. energy: 0.655 local terms energy: -139.446371 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.824 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -501.806149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180416 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -138.025 Base-Backbone interact. energy: 2.379 local terms energy: -136.189865 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -507.573199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.284313 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -137.329 Base-Backbone interact. energy: 0.500 local terms energy: -122.003853 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -496.059878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.059878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907965 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -147.405 Base-Backbone interact. energy: 1.171 local terms energy: -138.973504 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -470.918975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.918975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810753 (E_RNA) where: Base-Base interactions energy: -344.884 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.265 local terms energy: -134.661518 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 8.892 (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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.572341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815327 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.002 local terms energy: -167.743778 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285479 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.001 local terms energy: -176.577061 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -581.704979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849661 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.003 local terms energy: -156.736903 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -551.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855968 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -154.460 Base-Backbone interact. energy: 1.104 local terms energy: -139.800644 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -42.821 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -552.540155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.871148 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.377 local terms energy: -144.384694 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -492.801476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.312021 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -138.080 Base-Backbone interact. energy: 2.434 local terms energy: -123.033219 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -31.750 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -500.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.207817 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.465 local terms energy: -124.731592 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -39.547 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -495.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698556 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -136.328 Base-Backbone interact. energy: 3.384 local terms energy: -125.976250 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -490.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074018 (E_RNA) where: Base-Base interactions energy: -353.824 where: short stacking energy: -119.760 Base-Backbone interact. energy: -0.104 local terms energy: -137.145814 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -40.690 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -464.919117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291611 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -115.587 Base-Backbone interact. energy: 0.012 local terms energy: -131.091255 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.115097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698387 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.000 local terms energy: -170.445631 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.789 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -591.923771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121842 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.012 local terms energy: -158.407332 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -590.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004122 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -152.301319 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -548.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757774 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -145.552 Base-Backbone interact. energy: 1.321 local terms energy: -147.292933 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -545.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327455 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -153.251 Base-Backbone interact. energy: 1.360 local terms energy: -136.099554 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -537.978958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012671 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -153.682 Base-Backbone interact. energy: 2.281 local terms energy: -151.627796 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -484.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.879624 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -130.073 Base-Backbone interact. energy: -1.643 local terms energy: -124.927830 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.442 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -510.120009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951482 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -131.448 Base-Backbone interact. energy: 1.936 local terms energy: -141.363139 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -38.107 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -484.591601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.251323 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -136.486 Base-Backbone interact. energy: 1.800 local terms energy: -117.740308 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -465.091322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.091322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.794482 (E_RNA) where: Base-Base interactions energy: -350.217 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.451 local terms energy: -116.126459 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -31.150 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -606.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103059 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.000 local terms energy: -164.892523 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.918 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -602.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007159 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -161.110550 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -569.932113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.383207 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.280 local terms energy: -159.474552 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -43.348 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.696063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801578 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.001 local terms energy: -157.514514 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -552.954443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446650 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.008 local terms energy: -138.215900 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.671 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -532.046441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.802506 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -151.595 Base-Backbone interact. energy: 1.341 local terms energy: -131.704004 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -515.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501962 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.099 local terms energy: -138.751891 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -495.773226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.773226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.708421 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.012 local terms energy: -127.466386 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -479.459190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.459190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833834 (E_RNA) where: Base-Base interactions energy: -353.581 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.597 local terms energy: -129.656291 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -466.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061338 (E_RNA) where: Base-Base interactions energy: -350.132 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.310 local terms energy: -122.619505 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -601.052151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.052151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421826 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.630 local terms energy: -163.171474 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.730782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953085 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.183 local terms energy: -155.092517 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -50.930 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -559.664830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032700 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -150.442 Base-Backbone interact. energy: 0.812 local terms energy: -160.263016 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -42.770 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -571.582866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737917 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.022 local terms energy: -145.487594 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.380374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575002 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.004 local terms energy: -150.111496 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -520.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431460 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.870 local terms energy: -141.346929 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -37.128 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -524.424844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.424844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659321 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.050 local terms energy: -143.666173 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -509.631452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.631452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923897 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.347 local terms energy: -129.202377 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.292 (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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -491.123065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.838684 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -133.727 Base-Backbone interact. energy: 0.146 local terms energy: -111.358973 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -485.830613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907751 (E_RNA) where: Base-Base interactions energy: -355.136 where: short stacking energy: -126.908 Base-Backbone interact. energy: -0.436 local terms energy: -132.335922 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -607.509208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631139 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.003517 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -48.712 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -597.580250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.580250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766538 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.002 local terms energy: -170.426909 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -562.500905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039806 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -158.708 Base-Backbone interact. energy: 2.140 local terms energy: -150.709281 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -543.038826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427611 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -143.991 Base-Backbone interact. energy: 0.456 local terms energy: -138.813560 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.464049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635582 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -152.767841 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -516.428585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.428585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.785034 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.082 local terms energy: -136.799454 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -528.331134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312913 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.124 local terms energy: -140.853960 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -39.850 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -499.229742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.229742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413369 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -131.255 Base-Backbone interact. energy: -1.074 local terms energy: -141.405142 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -499.048619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.048619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229354 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.550 local terms energy: -127.625135 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -460.196164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.196164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.557059 (E_RNA) where: Base-Base interactions energy: -337.625 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.356 local terms energy: -126.576269 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.572 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.124680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258915 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.003 local terms energy: -173.498296 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -592.797959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907909 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.005 local terms energy: -156.578240 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -567.254562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507052 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -150.286 Base-Backbone interact. energy: 0.000 local terms energy: -147.728262 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -38.701 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -580.332825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793728 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.181275 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -552.282019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656365 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.370 local terms energy: -147.983118 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -41.804 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: 285 Temperature: 1.150000 Total energy: -532.931113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.931113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758672 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -146.490 Base-Backbone interact. energy: 0.104 local terms energy: -145.997186 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -525.419013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711905 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.651 local terms energy: -132.439623 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -507.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.571899 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.344 local terms energy: -147.224596 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -491.687505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828353 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.285 local terms energy: -132.752848 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -445.733143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.733143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.984146 (E_RNA) where: Base-Base interactions energy: -335.233 where: short stacking energy: -127.497 Base-Backbone interact. energy: 3.173 local terms energy: -119.924071 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 6.251 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.639211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939348 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.001 local terms energy: -168.248655 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.898 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: 286 Temperature: 0.950000 Total energy: -598.484673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099008 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.001 local terms energy: -165.948132 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.095905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352751 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.001 local terms energy: -146.619891 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -551.495174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809778 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -156.101 Base-Backbone interact. energy: 0.146 local terms energy: -138.995854 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -534.583754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877121 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -145.945 Base-Backbone interact. energy: 4.959 local terms energy: -145.402382 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -534.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105814 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -144.121 Base-Backbone interact. energy: -1.047 local terms energy: -143.329788 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.132 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -509.268905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695877 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.209 local terms energy: -129.521504 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -492.647766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.647766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623463 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.350 local terms energy: -119.803674 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 3.976 (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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -504.847297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.186730 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -142.112 Base-Backbone interact. energy: 0.067 local terms energy: -132.342071 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -444.751565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.751565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.919497 (E_RNA) where: Base-Base interactions energy: -336.295 where: short stacking energy: -132.105 Base-Backbone interact. energy: 0.014 local terms energy: -123.639003 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 15.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -606.468674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.468674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517593 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.003 local terms energy: -161.085975 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -601.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663258 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -164.977125 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.531311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904669 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.636150 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.069 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -543.829846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396506 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -145.762 Base-Backbone interact. energy: 0.007 local terms energy: -151.236834 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -543.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.858044 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.058 local terms energy: -132.064333 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -526.191819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.191819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758400 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -142.341 Base-Backbone interact. energy: 2.776 local terms energy: -147.229861 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -512.993587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.993587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368314 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -145.406 Base-Backbone interact. energy: 3.395 local terms energy: -121.039823 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -490.827587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.827587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186256 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.557 local terms energy: -130.217228 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -483.713085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742780 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -128.020 Base-Backbone interact. energy: -1.901 local terms energy: -121.613741 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -484.042074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.042074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296030 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -139.177 Base-Backbone interact. energy: 2.395 local terms energy: -130.736693 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -40.526 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190692 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.002 local terms energy: -174.861326 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.996759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629871 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.006 local terms energy: -163.170319 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.904 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.195961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497834 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.486311 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.385 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: 288 Temperature: 1.050000 Total energy: -544.002751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553166 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -145.311 Base-Backbone interact. energy: 0.383 local terms energy: -147.811221 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -547.423172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791582 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -154.840 Base-Backbone interact. energy: 2.234 local terms energy: -137.649763 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.972 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -519.018945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.825640 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.876 local terms energy: -140.477201 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -505.215820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.877049 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -140.171 Base-Backbone interact. energy: 2.291 local terms energy: -129.880963 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 1.661 (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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -528.802624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022963 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.671 local terms energy: -141.579121 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -487.376607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.376607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880271 (E_RNA) where: Base-Base interactions energy: -372.990 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.136 local terms energy: -115.754675 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.314 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -476.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.172853 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.398 local terms energy: -126.966441 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.955896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124750 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -170.457714 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.848 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -596.007586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.007586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271140 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.002 local terms energy: -155.523787 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -591.014952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466788 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.124 local terms energy: -168.297033 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248246 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -144.362 Base-Backbone interact. energy: 2.921 local terms energy: -148.228813 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.934 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: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -538.565172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883257 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -141.969 Base-Backbone interact. energy: 0.565 local terms energy: -140.115045 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -514.177561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.177561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186732 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.168 local terms energy: -132.242659 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.456 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -506.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602130 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -132.876 Base-Backbone interact. energy: 1.672 local terms energy: -134.205912 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -36.983 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -506.355700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510163 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.857 local terms energy: -117.668206 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -506.486768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257622 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -133.869 Base-Backbone interact. energy: 3.223 local terms energy: -140.816131 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -467.455548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588109 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.414 local terms energy: -105.828390 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.535575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.535575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.672100 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -166.525176 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.250 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.854608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180554 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.002 local terms energy: -164.793560 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.679 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -591.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715115 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.002 local terms energy: -163.152985 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -560.251642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456679 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -154.819 Base-Backbone interact. energy: 1.250 local terms energy: -150.665689 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -527.606979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497713 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -149.434 Base-Backbone interact. energy: 1.700 local terms energy: -127.804837 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -525.305888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333746 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -141.418 Base-Backbone interact. energy: 0.533 local terms energy: -139.676427 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -36.662 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -513.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973468 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.826 local terms energy: -131.489647 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.243 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -490.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.316628 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -135.799 Base-Backbone interact. energy: 4.078 local terms energy: -116.331259 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.608 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -496.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161720 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -132.451 Base-Backbone interact. energy: 0.253 local terms energy: -125.971812 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -484.057997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630389 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -131.399 Base-Backbone interact. energy: 0.291 local terms energy: -115.106983 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.564 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.492281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732231 (E_RNA) where: Base-Base interactions energy: -450.390 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.003 local terms energy: -154.339891 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.456 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: 291 Temperature: 0.950000 Total energy: -598.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398288 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.132 local terms energy: -156.255964 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.272656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371896 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.009 local terms energy: -162.936647 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -544.652821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427458 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.570 local terms energy: -144.354171 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -557.855748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316130 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -153.533 Base-Backbone interact. energy: 1.236 local terms energy: -137.142278 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.945 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -519.501263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072782 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -135.268 Base-Backbone interact. energy: 2.143 local terms energy: -140.945551 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.445 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -504.102241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.102241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235148 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -136.070 Base-Backbone interact. energy: 1.210 local terms energy: -133.253806 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -496.241205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.241205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.082604 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -136.311 Base-Backbone interact. energy: 1.631 local terms energy: -126.976575 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -494.597123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.043966 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.296 local terms energy: -129.332359 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -488.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016815 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.154 local terms energy: -123.514298 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -596.646019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929794 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.014 local terms energy: -165.970852 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.189 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.829349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131042 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.511918 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -580.814774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066292 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.747584 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.991 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -540.687628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.315093 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -151.883 Base-Backbone interact. energy: 0.139 local terms energy: -145.987099 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -525.126562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.126562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.940104 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.025 local terms energy: -139.785950 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.159 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -555.042633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363340 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -150.364 Base-Backbone interact. energy: 2.987 local terms energy: -143.660942 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -502.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.821456 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -137.498 Base-Backbone interact. energy: 0.801 local terms energy: -125.344971 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -37.940 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -494.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205950 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.811 local terms energy: -129.722146 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -487.283543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.615561 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.656 local terms energy: -130.454015 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -492.093516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.441384 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -135.243 Base-Backbone interact. energy: -1.288 local terms energy: -124.353706 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -598.944656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060095 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.009 local terms energy: -162.361189 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073796 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.000 local terms energy: -161.399766 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -586.055027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.055027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341924 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.001 local terms energy: -155.995042 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -528.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.224285 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.514 local terms energy: -141.947269 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -38.559 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -536.163540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819722 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -147.629 Base-Backbone interact. energy: 1.304 local terms energy: -137.834691 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -547.976157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573053 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.048 local terms energy: -135.637784 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -511.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248267 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -139.530 Base-Backbone interact. energy: 1.678 local terms energy: -133.136648 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -505.167121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256714 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -140.898 Base-Backbone interact. energy: 0.168 local terms energy: -135.728188 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -499.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319981 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.299 local terms energy: -131.868324 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. 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: -473.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.513906 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.124 local terms energy: -108.309442 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.025096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715744 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.004 local terms energy: -163.448197 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.463 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -605.923534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195429 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.487 local terms energy: -165.617425 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -584.197195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531177 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.008 local terms energy: -162.810107 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.592 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -540.944636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209529 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.148 local terms energy: -146.321199 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.278 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -526.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.658959 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.076 local terms energy: -132.316346 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.331 (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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -548.535369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.893825 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -151.245 Base-Backbone interact. energy: -1.754 local terms energy: -136.192095 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -516.235255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786650 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.097 local terms energy: -139.523296 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -484.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.166080 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.257 local terms energy: -132.116189 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -495.297581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.297581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709567 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -144.872 Base-Backbone interact. energy: 0.861 local terms energy: -126.316928 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -496.658178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665213 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -137.843 Base-Backbone interact. energy: 1.004 local terms energy: -128.512743 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.319816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544542 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.870816 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -585.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015738 (E_RNA) where: Base-Base interactions energy: -427.085 where: short stacking energy: -161.052 Base-Backbone interact. energy: 0.815 local terms energy: -159.745282 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.046 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -599.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950038 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.002 local terms energy: -162.447032 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -535.479801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654200 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.648 local terms energy: -142.540392 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -525.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.499486 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.088 local terms energy: -146.331954 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -537.215877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373640 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -148.891 Base-Backbone interact. energy: 5.972 local terms energy: -146.919412 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.660 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551059 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -137.232 Base-Backbone interact. energy: 3.399 local terms energy: -141.743977 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -483.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734273 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.949 local terms energy: -133.034368 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -477.051869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958272 (E_RNA) where: Base-Base interactions energy: -356.930 where: short stacking energy: -131.089 Base-Backbone interact. energy: 1.633 local terms energy: -123.660358 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -490.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752822 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.282 local terms energy: -130.530598 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -41.739 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.047301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198917 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.002 local terms energy: -166.174176 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -51.890 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -595.765084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922078 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.156 local terms energy: -158.962977 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.813 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.384800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901160 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.002 local terms energy: -167.995519 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -530.604568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245711 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.912 local terms energy: -144.758841 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -37.671 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -554.550866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149908 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -149.141 Base-Backbone interact. energy: 2.265 local terms energy: -145.368090 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -520.746404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190201 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -146.322 Base-Backbone interact. energy: 0.806 local terms energy: -133.337218 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -38.256 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -521.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.735354 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -144.439 Base-Backbone interact. energy: 0.784 local terms energy: -132.903735 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -37.778 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -479.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006771 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -129.887 Base-Backbone interact. energy: 1.078 local terms energy: -126.494496 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -37.535 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -517.132667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.132667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767783 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.876 local terms energy: -143.530406 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.404 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -462.125068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.799036 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.113 local terms energy: -115.618111 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.507408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.507408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649187 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.041 local terms energy: -168.220186 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.244 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: 297 Temperature: 0.950000 Total energy: -599.998901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.998901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574959 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.711607 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -52.976 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: 297 Temperature: 1.000000 Total energy: -590.544755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686034 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -161.344375 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -557.093264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500815 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.173 local terms energy: -148.260598 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -527.501326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556823 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -143.773 Base-Backbone interact. energy: -1.278 local terms energy: -137.798555 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.387 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -525.381091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939790 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.935 local terms energy: -138.138212 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -509.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766140 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -138.046 Base-Backbone interact. energy: 6.371 local terms energy: -127.903927 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -38.437 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -520.546810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.546810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.169024 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -141.791 Base-Backbone interact. energy: -1.350 local terms energy: -143.907955 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -43.379 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -491.770502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001099 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -135.293 Base-Backbone interact. energy: 5.791 local terms energy: -123.416418 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 2.231 (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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -473.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857418 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -133.266 Base-Backbone interact. energy: 1.268 local terms energy: -128.157234 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 7.852 (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: 298 Temperature: 0.900000 Total energy: -607.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524316 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.576 local terms energy: -161.926177 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.627037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.627037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782839 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.033 local terms energy: -161.049012 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -587.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428929 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.022 local terms energy: -167.336511 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.576 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -558.722631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156730 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -153.390 Base-Backbone interact. energy: 1.101 local terms energy: -145.748407 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -42.708 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: 298 Temperature: 1.100000 Total energy: -534.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315182 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -142.917 Base-Backbone interact. energy: -1.088 local terms energy: -134.859481 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -532.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667370 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.081 local terms energy: -127.964884 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -516.183603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496686 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -135.766 Base-Backbone interact. energy: 0.411 local terms energy: -137.873939 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -508.534621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.534621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725349 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -144.087 Base-Backbone interact. energy: 0.644 local terms energy: -127.398902 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.350966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.350966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.225452 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -135.687 Base-Backbone interact. energy: 2.648 local terms energy: -126.900692 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -494.775382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.775382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277048 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -123.844 Base-Backbone interact. energy: 0.703 local terms energy: -135.074642 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -600.577801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829544 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.002 local terms energy: -169.793034 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.079317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388220 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -164.316 Base-Backbone interact. energy: 0.588 local terms energy: -165.087024 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.073 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -584.403017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610573 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.058 local terms energy: -146.127028 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -549.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840426 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -146.545 Base-Backbone interact. energy: 1.696 local terms energy: -149.022608 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -530.008064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431438 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.370 local terms energy: -149.250499 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.775 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -538.753233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220871 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -144.163 Base-Backbone interact. energy: 1.089 local terms energy: -141.948904 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.676 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -525.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537172 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.782 local terms energy: -139.219523 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.893 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -507.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364878 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.224 local terms energy: -131.878447 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.470 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: 299 Temperature: 1.300000 Total energy: -483.744794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.744794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.943404 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.100 local terms energy: -129.460267 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -466.045697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.045697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519148 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.642 local terms energy: -112.421497 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -604.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827061 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.041 local terms energy: -168.327065 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.982825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458212 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.159 local terms energy: -162.685655 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.952154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.952154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169871 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.305 local terms energy: -162.763329 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -561.097954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421551 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -148.851 Base-Backbone interact. energy: 1.327 local terms energy: -150.665829 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -547.502457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825965 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -153.063 Base-Backbone interact. energy: 0.481 local terms energy: -128.716328 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.271 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -509.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.719416 (E_RNA) where: Base-Base interactions energy: -382.610 where: short stacking energy: -140.323 Base-Backbone interact. energy: 0.517 local terms energy: -128.626034 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -491.187975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828844 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.050 local terms energy: -137.401264 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.641 (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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -500.965128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426171 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -133.207 Base-Backbone interact. energy: -1.061 local terms energy: -126.864399 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -472.291307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.291307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.321414 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.028 local terms energy: -112.988499 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -35.536 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -450.152613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901065 (E_RNA) where: Base-Base interactions energy: -331.059 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.373 local terms energy: -122.469097 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.681834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900781 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.001 local terms energy: -168.116557 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -593.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923667 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -165.083189 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -589.256335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556436 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.056 local terms energy: -156.398992 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.686 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -552.725014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144516 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.552 local terms energy: -141.098936 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.244 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -547.096346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506939 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.119 local terms energy: -137.800588 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -508.535056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.535056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042146 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -138.576 Base-Backbone interact. energy: 0.102 local terms energy: -130.470699 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -500.442839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.442839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222932 (E_RNA) where: Base-Base interactions energy: -373.557 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.600 local terms energy: -129.265871 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -36.132 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -492.576796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277825 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -128.771 Base-Backbone interact. energy: 0.558 local terms energy: -146.565454 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -487.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.375814 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -136.077 Base-Backbone interact. energy: 4.286 local terms energy: -134.042968 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -449.335104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.335104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.713155 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.200 local terms energy: -123.957310 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 3.378 (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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -602.704765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864875 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -169.725582 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.123610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278128 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.072 local terms energy: -166.072107 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -560.488180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035428 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -149.080 Base-Backbone interact. energy: 1.242 local terms energy: -152.787243 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -39.661 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.451607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977526 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -163.766 Base-Backbone interact. energy: 0.694 local terms energy: -158.761723 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -547.789753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974447 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.516 local terms energy: -134.217785 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -520.230105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620902 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -145.248 Base-Backbone interact. energy: 1.048 local terms energy: -142.094878 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.134 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -500.359064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525570 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.451 local terms energy: -127.847806 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -498.209061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.209061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679026 (E_RNA) where: Base-Base interactions energy: -371.342 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.268 local terms energy: -129.069187 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -478.181837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593869 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.042 local terms energy: -126.095564 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -436.134812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.134812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.286802 (E_RNA) where: Base-Base interactions energy: -332.726 where: short stacking energy: -126.016 Base-Backbone interact. energy: 0.745 local terms energy: -110.305401 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559331 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.012 local terms energy: -173.637089 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.086815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249539 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.157 local terms energy: -156.142647 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.433 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: 303 Temperature: 1.000000 Total energy: -558.017273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.017273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408310 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.217 local terms energy: -145.465916 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -40.299 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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -555.114765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604448 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.439 local terms energy: -147.086386 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -569.306693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562941 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.003 local terms energy: -153.978769 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.241 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -517.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493779 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.175 local terms energy: -140.932999 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 4.369 (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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -524.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272682 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.182 local terms energy: -141.208710 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -502.561431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.561431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883431 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -138.267 Base-Backbone interact. energy: 0.420 local terms energy: -127.313004 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -482.694236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.694236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717268 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -136.361 Base-Backbone interact. energy: 0.380 local terms energy: -135.106194 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -443.322910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.322910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.147485 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.214 local terms energy: -122.546654 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -604.346601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467540 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.002 local terms energy: -165.290127 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -598.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246204 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.871908 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.731 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: 304 Temperature: 1.000000 Total energy: -577.075898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518561 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -154.863 Base-Backbone interact. energy: 1.553 local terms energy: -160.691545 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -548.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208462 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.729 local terms energy: -136.357912 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.723 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -576.703767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004778 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.026 local terms energy: -154.903011 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -506.622973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470276 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.550 local terms energy: -128.058385 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.128 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -516.364060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261500 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.645 local terms energy: -139.801162 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -488.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.989939 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -129.870 Base-Backbone interact. energy: 0.146 local terms energy: -124.083648 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -36.716 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -446.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.988286 (E_RNA) where: Base-Base interactions energy: -330.324 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.692 local terms energy: -124.971580 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 9.570 (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: 304 Temperature: 1.350000 Total energy: -458.520879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.897929 (E_RNA) where: Base-Base interactions energy: -351.309 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.390 local terms energy: -111.708699 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -599.687818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818475 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.001 local terms energy: -161.760241 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.131 (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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.790854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986757 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.125 local terms energy: -163.017954 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -50.370 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: 305 Temperature: 1.000000 Total energy: -569.662560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021768 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -158.782 Base-Backbone interact. energy: 3.935 local terms energy: -143.524561 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -549.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899596 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.036 local terms energy: -136.979380 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.519621 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.247 local terms energy: -159.501827 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -532.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961995 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -140.679 Base-Backbone interact. energy: -1.084 local terms energy: -139.341586 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -509.162083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.162083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844654 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.978 local terms energy: -136.973588 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -487.144159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.144159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020756 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.499 local terms energy: -121.863003 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -30.070 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -486.103031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.103031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751635 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -132.888 Base-Backbone interact. energy: 1.620 local terms energy: -120.418682 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -36.329 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -471.097532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836787 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -132.459 Base-Backbone interact. energy: 1.449 local terms energy: -118.663274 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -603.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563455 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.972448 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420784 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.099 local terms energy: -163.582551 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -561.759206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014430 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.325 local terms energy: -142.171474 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -41.212 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -545.458127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.458127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236771 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.167 local terms energy: -141.710133 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.570 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: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -579.271841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342179 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.034 local terms energy: -151.036982 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -528.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646510 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -148.962 Base-Backbone interact. energy: 1.169 local terms energy: -139.067966 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -39.511 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -509.672338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689941 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.958 local terms energy: -138.918466 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 4.018 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -462.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.891000 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.636 local terms energy: -125.411369 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -481.970365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838426 (E_RNA) where: Base-Base interactions energy: -361.150 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.107 local terms energy: -127.998231 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -485.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.941781 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.315 local terms energy: -107.160493 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -601.663357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976431 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.041 local terms energy: -164.692789 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -593.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028013 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.062 local terms energy: -163.282329 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -562.692524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955087 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -157.343 Base-Backbone interact. energy: 0.236 local terms energy: -143.396209 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -576.679169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773791 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.018 local terms energy: -149.384650 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -530.100231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.619793 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.173 local terms energy: -142.833396 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.417 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -523.399288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405874 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -141.017 Base-Backbone interact. energy: -1.185 local terms energy: -133.169398 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -509.947290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.947290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043002 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.409 local terms energy: -137.646670 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.169 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -503.250889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573317 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.279 local terms energy: -123.651868 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -467.875411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701617 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -129.546 Base-Backbone interact. energy: 1.613 local terms energy: -132.509015 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -470.078229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.078229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101374 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -125.621 Base-Backbone interact. energy: 0.859 local terms energy: -117.255982 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -34.476 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.590267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979671 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.009 local terms energy: -165.746721 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.123 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191431 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.041 local terms energy: -160.527327 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.426 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -577.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700773 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -159.898171 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -550.162776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242768 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.313 local terms energy: -151.348336 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -546.969582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237167 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.510 local terms energy: -143.004832 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -516.489933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881985 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.588 local terms energy: -135.363228 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -508.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.411864 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.639 local terms energy: -134.265350 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -497.913057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.913057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.082584 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.061 local terms energy: -129.370267 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -480.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993443 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -127.969 Base-Backbone interact. energy: 0.533 local terms energy: -125.185391 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -469.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022591 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -129.012 Base-Backbone interact. energy: -0.355 local terms energy: -115.826718 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -607.789742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858583 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.001 local terms energy: -175.299956 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.207 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.707366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016574 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.003 local terms energy: -162.644124 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426181 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.000 local terms energy: -169.161917 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -560.921924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406344 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -145.067 Base-Backbone interact. energy: 0.305 local terms energy: -156.015260 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -43.888 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -547.700244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080606 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -145.387 Base-Backbone interact. energy: 0.692 local terms energy: -143.030920 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.758 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -522.174800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985168 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.337 local terms energy: -146.567529 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -496.480241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462723 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -130.747 Base-Backbone interact. energy: 1.193 local terms energy: -127.683939 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -471.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.068763 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -125.874 Base-Backbone interact. energy: 4.472 local terms energy: -118.531160 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -482.729556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.729556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.550455 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -128.396 Base-Backbone interact. energy: 1.202 local terms energy: -126.485170 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -465.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.972554 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -125.619 Base-Backbone interact. energy: 2.024 local terms energy: -123.961243 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -608.862615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977759 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.006 local terms energy: -167.772224 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -598.011792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304437 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.156 local terms energy: -163.392848 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645908 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.156 local terms energy: -154.570567 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -557.030918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329114 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.335 local terms energy: -147.418787 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735337 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -146.463 Base-Backbone interact. energy: 0.531 local terms energy: -145.239244 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.013 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: 310 Temperature: 1.150000 Total energy: -541.582687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.938594 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -150.694 Base-Backbone interact. energy: 0.092 local terms energy: -139.202793 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -469.694445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.694445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051712 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -133.907 Base-Backbone interact. energy: 4.634 local terms energy: -118.763601 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -496.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.516210 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -133.115 Base-Backbone interact. energy: 3.611 local terms energy: -117.629617 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -35.371 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -491.720687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.720687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453120 (E_RNA) where: Base-Base interactions energy: -366.839 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.475 local terms energy: -126.239214 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.384714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.384714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.015809 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.171 local terms energy: -127.282212 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.290 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.544493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558195 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.061 local terms energy: -165.895501 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -595.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934288 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.177 local terms energy: -162.175666 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.560207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740252 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.233 local terms energy: -153.948165 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.045771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989170 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.679 local terms energy: -152.338791 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -552.240103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648724 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -153.274 Base-Backbone interact. energy: 0.388 local terms energy: -144.100135 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -551.574904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885526 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -154.040 Base-Backbone interact. energy: 1.055 local terms energy: -142.238359 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -469.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.065705 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.318 local terms energy: -136.551089 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -493.136307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200130 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.300 local terms energy: -134.698661 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -499.957669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.957669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.197304 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -130.556 Base-Backbone interact. energy: 1.480 local terms energy: -133.607258 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 3.240 (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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -468.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.169549 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -129.459 Base-Backbone interact. energy: 2.006 local terms energy: -113.554915 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -603.149797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.466965 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.005 local terms energy: -171.754807 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -599.062387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469557 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.005 local terms energy: -160.499719 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -588.904519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234326 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -150.286846 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -559.464372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.858448 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.860 local terms energy: -154.188497 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -547.939664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962709 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -149.633 Base-Backbone interact. energy: 0.213 local terms energy: -145.753639 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -39.327 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -548.787872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.787872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382346 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.138 local terms energy: -149.114215 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -513.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169540 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.376 local terms energy: -121.385285 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -36.634 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -454.918626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.343328 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -125.189 Base-Backbone interact. energy: 2.323 local terms energy: -133.502523 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 8.425 (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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -487.248080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.248080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.055959 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -136.984 Base-Backbone interact. energy: 0.077 local terms energy: -118.400015 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.808 (S_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: 312 Temperature: 1.350000 Total energy: -455.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.808045 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -119.541 Base-Backbone interact. energy: 1.110 local terms energy: -119.058278 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -595.968107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282979 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -161.380 Base-Backbone interact. energy: 0.813 local terms energy: -168.437940 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -593.967269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.967269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032491 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -159.170398 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233496 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.449000 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -48.609 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: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -556.909003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230081 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -157.401 Base-Backbone interact. energy: 1.158 local terms energy: -138.653182 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -551.835287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235440 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.843 local terms energy: -148.818510 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -553.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184618 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.162 local terms energy: -138.715539 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -501.102493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571471 (E_RNA) where: Base-Base interactions energy: -376.230 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.552 local terms energy: -124.789371 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -502.997520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.997520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408949 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -137.238 Base-Backbone interact. energy: -1.618 local terms energy: -136.298218 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -472.107693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334143 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -133.387 Base-Backbone interact. energy: 5.558 local terms energy: -121.656768 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -464.087047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.457775 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -131.634 Base-Backbone interact. energy: 0.290 local terms energy: -115.184279 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -602.181098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346676 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.000 local terms energy: -170.318560 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.700 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -592.190922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411587 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.002 local terms energy: -164.585191 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -561.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830837 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.526 local terms energy: -149.188067 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -43.459 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.739985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262142 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.157 local terms energy: -150.445844 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -550.420152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653503 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.049 local terms energy: -137.425704 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -536.635171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556922 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -143.713 Base-Backbone interact. energy: -1.081 local terms energy: -136.748369 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -525.932358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231531 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.323 local terms energy: -131.715611 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -498.935777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125472 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.267 local terms energy: -134.983849 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.617 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -489.594958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263352 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -122.733 Base-Backbone interact. energy: -1.024 local terms energy: -132.371010 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -449.175436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.175436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.768994 (E_RNA) where: Base-Base interactions energy: -339.420 where: short stacking energy: -121.182 Base-Backbone interact. energy: 0.344 local terms energy: -113.693264 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.874 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: 315 Temperature: 0.900000 Total energy: -607.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118712 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.278687 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -51.883 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.135015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248252 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.116 local terms energy: -163.891061 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -555.548920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658987 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.219 local terms energy: -148.021895 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -38.730 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.916745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136286 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.152 local terms energy: -141.101047 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -589.745207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.745207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826949 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.069417 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -532.459355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.325634 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -142.629 Base-Backbone interact. energy: -1.711 local terms energy: -145.443798 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -508.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882602 (E_RNA) where: Base-Base interactions energy: -379.539 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.511 local terms energy: -129.833170 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -479.520875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.904573 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -134.103 Base-Backbone interact. energy: 1.591 local terms energy: -119.721671 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -484.121042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.373040 (E_RNA) where: Base-Base interactions energy: -370.180 where: short stacking energy: -140.364 Base-Backbone interact. energy: 4.654 local terms energy: -124.847058 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 6.252 (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: 315 Temperature: 1.350000 Total energy: -455.549694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542442 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -119.469 Base-Backbone interact. energy: 0.187 local terms energy: -113.747057 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.752467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903533 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.496416 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -589.946832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120129 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.773361 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.023 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: 316 Temperature: 1.000000 Total energy: -566.008136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267819 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.467 local terms energy: -145.576772 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -41.284 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -554.302606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726074 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -150.831 Base-Backbone interact. energy: 2.073 local terms energy: -144.089193 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.436165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995452 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.007 local terms energy: -155.409714 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.042 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: 316 Temperature: 1.150000 Total energy: -523.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071930 (E_RNA) where: Base-Base interactions energy: -393.713 where: short stacking energy: -143.765 Base-Backbone interact. energy: 3.822 local terms energy: -134.180762 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -498.676288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711216 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -136.818 Base-Backbone interact. energy: 0.347 local terms energy: -127.437889 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -521.552690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.552690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497809 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -148.022 Base-Backbone interact. energy: 0.755 local terms energy: -135.898852 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -479.857434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527436 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.081 local terms energy: -119.877418 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -466.675336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.675336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.694315 (E_RNA) where: Base-Base interactions energy: -348.482 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.086 local terms energy: -119.126679 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -35.547 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392209 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.159 local terms energy: -163.060145 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.870042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368265 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.000 local terms energy: -170.293325 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -569.073613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599591 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -155.926 Base-Backbone interact. energy: 1.643 local terms energy: -148.723454 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -41.407 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.111391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281594 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.163 local terms energy: -155.759371 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -539.631997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.631997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789979 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -144.205 Base-Backbone interact. energy: 0.910 local terms energy: -141.051236 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -507.070392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.070392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300029 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -132.971 Base-Backbone interact. energy: 0.913 local terms energy: -134.283101 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -35.817 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -527.371553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909563 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -145.439 Base-Backbone interact. energy: 1.103 local terms energy: -130.539070 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.156 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -507.879577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850527 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -137.719 Base-Backbone interact. energy: 0.601 local terms energy: -135.207220 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.530 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -491.803242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.803242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614755 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -132.533 Base-Backbone interact. energy: 4.060 local terms energy: -124.442172 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.035 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -477.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391606 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -132.055 Base-Backbone interact. energy: 0.070 local terms energy: -120.646611 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.923997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.084411 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.082 local terms energy: -170.661197 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809786 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.099 local terms energy: -163.115247 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.832 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -589.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327458 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.042 local terms energy: -161.095496 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -550.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144264 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.801 local terms energy: -148.886184 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -549.103797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.260606 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -145.044 Base-Backbone interact. energy: 0.363 local terms energy: -153.281852 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -517.315137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695600 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -150.668 Base-Backbone interact. energy: 0.894 local terms energy: -136.438781 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -505.443346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695201 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.325 local terms energy: -141.853144 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -41.097 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -516.415958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655854 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -144.277 Base-Backbone interact. energy: -1.392 local terms energy: -137.677194 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 3.240 (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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -501.827153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255883 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.177 local terms energy: -134.683351 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -479.114012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037729 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -134.377 Base-Backbone interact. energy: 1.865 local terms energy: -124.106723 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -35.991 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -601.399238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688233 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.004 local terms energy: -173.550995 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630521 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.003 local terms energy: -156.906775 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.387157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616786 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.003 local terms energy: -158.465709 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -552.224661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.245799 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -151.432 Base-Backbone interact. energy: 2.065 local terms energy: -149.583922 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -557.977544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.433653 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.414 local terms energy: -151.551039 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -517.335089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.335089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852675 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.193 local terms energy: -141.439319 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -518.800596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.800596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539895 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -137.262 Base-Backbone interact. energy: 1.402 local terms energy: -136.820349 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.443 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -521.821262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831606 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.593 local terms energy: -143.675436 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -504.037651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.037651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627926 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.692 local terms energy: -131.239085 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -477.725936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422859 (E_RNA) where: Base-Base interactions energy: -344.849 where: short stacking energy: -127.648 Base-Backbone interact. energy: 1.105 local terms energy: -135.678635 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080888 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.000 local terms energy: -167.325386 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.683 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.651504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871209 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.241 local terms energy: -169.873831 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.135 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -596.391290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502493 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -163.734002 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -545.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009681 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -148.750 Base-Backbone interact. energy: 1.540 local terms energy: -138.684340 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -554.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623633 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -149.910 Base-Backbone interact. energy: 1.426 local terms energy: -142.832914 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -525.465526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577765 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -143.026 Base-Backbone interact. energy: 0.193 local terms energy: -143.881153 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.112 (S_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: 320 Temperature: 1.200000 Total energy: -510.364741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642815 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -131.625 Base-Backbone interact. energy: -1.215 local terms energy: -143.098282 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -513.241631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.241631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838739 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -137.310 Base-Backbone interact. energy: 1.576 local terms energy: -147.868912 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -510.083327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025313 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -139.408 Base-Backbone interact. energy: -1.299 local terms energy: -128.173382 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -442.541333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.219748 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.115 local terms energy: -117.096301 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.129614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162961 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.002 local terms energy: -165.312506 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.033 (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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -593.417943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563537 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -158.378224 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.052 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -588.193344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375596 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.002 local terms energy: -161.044114 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.784 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.720023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234040 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -156.634 Base-Backbone interact. energy: -1.638 local terms energy: -156.470694 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -535.982808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.132997 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -150.228 Base-Backbone interact. energy: 0.360 local terms energy: -130.261664 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -511.083386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864755 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.557 local terms energy: -133.677985 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -501.982602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.982602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189965 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -135.424 Base-Backbone interact. energy: 0.012 local terms energy: -145.995062 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.612431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.612431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.202374 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.916 local terms energy: -134.850990 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -497.187571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312727 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -134.244 Base-Backbone interact. energy: 3.430 local terms energy: -120.858046 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.563 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -449.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472140 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -127.596 Base-Backbone interact. energy: 5.693 local terms energy: -110.648534 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -600.687298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406928 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.131 local terms energy: -165.520394 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.330 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -593.201884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514922 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.003 local terms energy: -158.638330 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -597.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479202 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.003 local terms energy: -165.309021 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.507 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -565.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007802 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -154.512 Base-Backbone interact. energy: 1.414 local terms energy: -152.007554 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -538.446455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.498380 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -144.568 Base-Backbone interact. energy: 0.008 local terms energy: -142.392852 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.365 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -530.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025378 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -148.095 Base-Backbone interact. energy: 1.356 local terms energy: -127.730410 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -524.848509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.085082 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -139.262 Base-Backbone interact. energy: 0.019 local terms energy: -140.127314 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -36.565 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -516.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287019 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.568 local terms energy: -143.494871 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -40.841 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -522.643793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.643793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150864 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -139.656 Base-Backbone interact. energy: 0.474 local terms energy: -139.477350 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.585 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -445.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.611955 (E_RNA) where: Base-Base interactions energy: -338.774 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.119 local terms energy: -112.718428 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.620597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742835 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.000 local terms energy: -165.371151 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -595.132590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414222 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.000 local terms energy: -164.110190 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -587.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018544 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.008 local terms energy: -157.688047 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.736 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -559.228031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.155352 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -153.527 Base-Backbone interact. energy: 0.044 local terms energy: -154.807605 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -40.191 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -550.360424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688867 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.078 local terms energy: -141.733061 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -540.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523972 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.686 local terms energy: -148.962146 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -525.519413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113930 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.246 local terms energy: -134.326774 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -518.788679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.372906 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.345 local terms energy: -130.837217 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -502.019701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.087391 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.319 local terms energy: -133.075245 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -438.245227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.971309 (E_RNA) where: Base-Base interactions energy: -327.140 where: short stacking energy: -118.530 Base-Backbone interact. energy: 0.033 local terms energy: -116.864331 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -591.950966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172577 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.067 local terms energy: -157.611078 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.889135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085174 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.001 local terms energy: -159.202750 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -586.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521795 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.041 local terms energy: -155.310400 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.386 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -559.778872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868231 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.399 local terms energy: -155.446973 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -42.953 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -547.791702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983367 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -149.962 Base-Backbone interact. energy: 1.161 local terms energy: -132.869067 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -515.524050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.524050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.538718 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -136.792 Base-Backbone interact. energy: 0.466 local terms energy: -143.696483 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -526.702545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244778 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -137.775 Base-Backbone interact. energy: 1.240 local terms energy: -142.009246 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -505.481541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.481541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.959426 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -136.863 Base-Backbone interact. energy: 0.681 local terms energy: -128.433569 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -40.274 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -510.268554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.208685 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.366 local terms energy: -130.465712 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -415.189850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.189850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.021291 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.261 local terms energy: -124.262443 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -599.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325591 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.002 local terms energy: -167.348686 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.187 (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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -593.847655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003282 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.470689 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -591.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878331 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.009 local terms energy: -157.976519 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.648104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015470 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.623 local terms energy: -141.197998 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -546.616973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045928 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.947 local terms energy: -146.719155 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -529.414751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995208 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -147.676 Base-Backbone interact. energy: 0.271 local terms energy: -135.710731 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -529.869756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377015 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -149.580 Base-Backbone interact. energy: 1.853 local terms energy: -135.480243 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -512.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220170 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.102 local terms energy: -129.627487 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -501.613279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981931 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -135.564 Base-Backbone interact. energy: 1.322 local terms energy: -132.511013 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -427.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107281 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -111.953 Base-Backbone interact. energy: 1.539 local terms energy: -115.432254 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.301231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789228 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.001 local terms energy: -176.267754 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -48.490 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -589.797722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935983 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.003 local terms energy: -157.403997 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -592.264425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466718 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.622868 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -558.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.059442 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -157.838 Base-Backbone interact. energy: 2.122 local terms energy: -140.265824 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -529.978854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489560 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -145.876 Base-Backbone interact. energy: 1.512 local terms energy: -134.727969 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.868 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -526.662952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.662952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375089 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -146.069 Base-Backbone interact. energy: -1.252 local terms energy: -139.166027 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -528.495147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178961 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -148.001 Base-Backbone interact. energy: 0.913 local terms energy: -130.740132 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -520.461161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005825 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -141.216 Base-Backbone interact. energy: 4.098 local terms energy: -135.785474 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -41.756 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -453.547621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.547621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.831915 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.740 local terms energy: -107.371953 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. 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: -494.755584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.755584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.794899 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -138.362 Base-Backbone interact. energy: 6.516 local terms energy: -124.393334 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.756 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -598.906498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047677 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.695776 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.846811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215585 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -165.092 Base-Backbone interact. energy: 0.386 local terms energy: -167.076699 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856938 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -161.442 Base-Backbone interact. energy: 0.602 local terms energy: -167.795168 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -550.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795883 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -151.243 Base-Backbone interact. energy: 1.406 local terms energy: -148.040981 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -37.831 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -553.046467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878481 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.678 local terms energy: -145.932791 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -40.675 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -528.552831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785545 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -143.595 Base-Backbone interact. energy: 1.595 local terms energy: -138.794677 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -516.598413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.598413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.346946 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.029 local terms energy: -128.805699 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.507 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -517.418281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137975 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.502 local terms energy: -130.865246 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -39.737 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -454.504815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247901 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -116.291 Base-Backbone interact. energy: -2.273 local terms energy: -122.310630 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -499.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107295 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -126.316 Base-Backbone interact. energy: -1.187 local terms energy: -145.815316 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.863847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.101734 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.002 local terms energy: -166.011924 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -602.444724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810734 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.003 local terms energy: -169.066426 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -589.740453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929968 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -157.837 Base-Backbone interact. energy: 0.198 local terms energy: -162.753675 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.086 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -548.671552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312987 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -147.543 Base-Backbone interact. energy: 0.944 local terms energy: -145.759851 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -39.923 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -534.347446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761511 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -153.027 Base-Backbone interact. energy: 1.655 local terms energy: -133.900694 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -563.174873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481989 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -157.519 Base-Backbone interact. energy: 0.489 local terms energy: -142.278925 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -534.847330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179516 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -138.016 Base-Backbone interact. energy: 0.572 local terms energy: -143.831758 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241955 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.039 local terms energy: -127.085602 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -40.132 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -516.190576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.190576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800424 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -138.597 Base-Backbone interact. energy: -1.053 local terms energy: -128.688842 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -453.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785793 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -119.295 Base-Backbone interact. energy: 1.798 local terms energy: -121.526990 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -603.865622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322694 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.280 local terms energy: -167.396846 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -584.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467002 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.014 local terms energy: -155.316652 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -592.918195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.154251 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.699462 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.447 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -539.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.314897 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.098 local terms energy: -136.683405 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -541.302205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.340067 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.334 local terms energy: -145.796520 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -40.291 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -551.490828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766904 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -152.059 Base-Backbone interact. energy: 0.181 local terms energy: -132.025074 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -536.232054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597242 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.336 local terms energy: -144.638854 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -41.808 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -508.190422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813263 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -140.862 Base-Backbone interact. energy: 1.614 local terms energy: -127.055114 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -525.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781363 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -144.398 Base-Backbone interact. energy: 0.321 local terms energy: -137.930900 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -39.882 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -454.084340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.557453 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.285 local terms energy: -123.109123 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292684 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.056 local terms energy: -163.665551 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -595.546065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821047 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.590941 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -560.750273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.750273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792675 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -150.957 Base-Backbone interact. energy: 0.648 local terms energy: -148.346057 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -590.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381710 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.123 local terms energy: -158.609771 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.408 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -555.110386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746691 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -146.158 Base-Backbone interact. energy: 1.812 local terms energy: -153.273862 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -519.767648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597402 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.722 local terms energy: -136.121785 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -521.137604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.579506 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.768 local terms energy: -139.137256 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -515.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101853 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -143.436 Base-Backbone interact. energy: 2.862 local terms energy: -124.576422 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -507.007148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.007148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.681381 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.519 local terms energy: -133.242762 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -478.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431243 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.142 local terms energy: -133.012305 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -36.412 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -590.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592847 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.253 local terms energy: -160.852870 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -596.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600815 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.030 local terms energy: -160.175444 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -542.741652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194583 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -148.701 Base-Backbone interact. energy: 0.145 local terms energy: -136.611306 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -560.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737736 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.022 local terms energy: -146.797518 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -587.492717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611598 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.092322 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -537.903975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534931 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -144.539 Base-Backbone interact. energy: -1.088 local terms energy: -133.611683 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -525.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422580 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -146.850 Base-Backbone interact. energy: -1.043 local terms energy: -148.077470 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -40.463 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -509.265746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704391 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -136.725 Base-Backbone interact. energy: 5.066 local terms energy: -145.974495 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.410 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -511.473547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.473547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.760442 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -141.406 Base-Backbone interact. energy: 0.781 local terms energy: -134.726914 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -41.893 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -499.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.802899 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -138.996 Base-Backbone interact. energy: 1.565 local terms energy: -143.706336 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649003 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -168.525 Base-Backbone interact. energy: 0.666 local terms energy: -167.534065 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -594.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294341 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.290 local terms energy: -158.950786 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -572.732820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321246 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -158.193 Base-Backbone interact. energy: 0.071 local terms energy: -154.891060 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -44.807 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -516.287528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026971 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -152.083 Base-Backbone interact. energy: 10.955 local terms energy: -140.010485 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991336 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.001 local terms energy: -159.283455 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.439 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -528.641013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.641013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033927 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -141.430 Base-Backbone interact. energy: -1.367 local terms energy: -133.091489 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -521.904226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304131 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.211 local terms energy: -132.396191 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -520.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.411345 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -138.368 Base-Backbone interact. energy: 1.278 local terms energy: -147.441795 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -37.776 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -489.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908973 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -136.246 Base-Backbone interact. energy: -1.042 local terms energy: -129.042291 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 2.244 (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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -487.180784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.787318 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -126.734 Base-Backbone interact. energy: 0.177 local terms energy: -120.291662 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -37.431 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979667 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.011 local terms energy: -166.795317 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.799 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -593.738917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120920 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.996057 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -564.667299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754830 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -153.883 Base-Backbone interact. energy: 3.815 local terms energy: -158.654085 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.439911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627057 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.239 local terms energy: -153.250082 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.007 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -519.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984885 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -146.257 Base-Backbone interact. energy: 5.911 local terms energy: -133.287743 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -532.203822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029924 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.384 local terms energy: -132.490449 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -523.957082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023213 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.003 local terms energy: -136.626668 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.607 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -508.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.005800 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.218 local terms energy: -137.743539 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -511.046812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.111073 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.138 local terms energy: -130.493503 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -489.914843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.914843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100117 (E_RNA) where: Base-Base interactions energy: -360.360 where: short stacking energy: -133.664 Base-Backbone interact. energy: -1.631 local terms energy: -130.109582 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -598.434364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986797 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.265 local terms energy: -159.020818 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -587.547011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703310 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.575 local terms energy: -162.123132 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.259571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526032 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.303 local terms energy: -169.005136 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -562.522306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936878 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -154.334 Base-Backbone interact. energy: 1.830 local terms energy: -144.120727 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -544.223151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028358 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.204 local terms energy: -134.679597 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.926 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -508.374214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.374214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314002 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -139.405 Base-Backbone interact. energy: 5.072 local terms energy: -140.825401 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -524.043055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.043055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218251 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.150 local terms energy: -130.929886 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.207 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -515.209371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.209371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045003 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -141.250 Base-Backbone interact. energy: -1.647 local terms energy: -137.968910 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -500.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.937584 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -139.258 Base-Backbone interact. energy: 0.265 local terms energy: -128.376526 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -496.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.644278 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.166 local terms energy: -126.339481 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -593.894950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240166 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.013 local terms energy: -154.558523 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.764014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850843 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.252 local terms energy: -160.784561 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598022 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.361 local terms energy: -153.375527 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -559.742201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571829 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -156.072 Base-Backbone interact. energy: 1.456 local terms energy: -149.007972 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.534 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -556.036071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332651 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.250 local terms energy: -144.388808 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 1.297 (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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -508.685787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.539686 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -139.343 Base-Backbone interact. energy: 5.577 local terms energy: -137.405030 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -529.732311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473935 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -139.868 Base-Backbone interact. energy: 0.435 local terms energy: -143.878276 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -506.087821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.087821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785491 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.459 local terms energy: -117.080396 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.329 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -504.916891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788992 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -138.345 Base-Backbone interact. energy: 0.428 local terms energy: -120.954025 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -477.520717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.520717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.865831 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.054 local terms energy: -127.110546 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.914617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152273 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.000 local terms energy: -164.166612 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -589.443980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578697 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.786 local terms energy: -165.722028 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825766 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.157 local terms energy: -152.595108 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -564.664596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375874 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -153.475 Base-Backbone interact. energy: 1.059 local terms energy: -152.734198 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -534.162002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539563 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -146.434 Base-Backbone interact. energy: 0.411 local terms energy: -126.513599 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -504.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.390049 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -136.997 Base-Backbone interact. energy: 9.765 local terms energy: -142.667428 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -506.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232260 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.903 local terms energy: -130.132083 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 3.818 (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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -525.820857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948907 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -143.470 Base-Backbone interact. energy: 1.441 local terms energy: -134.826391 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -505.364268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.364268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715747 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.375 local terms energy: -125.277725 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.246 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -476.609571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.609571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.334853 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.503 local terms energy: -121.713238 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -35.664 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -605.246040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499188 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.587 local terms energy: -161.621989 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -593.661584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894256 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.042 local terms energy: -158.640188 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -590.499727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999218 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.000 local terms energy: -167.158135 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -556.831503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309976 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.433 local terms energy: -145.000917 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -561.709662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582019 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -156.846 Base-Backbone interact. energy: -1.391 local terms energy: -141.844530 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -521.555520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034185 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.362 local terms energy: -138.045749 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.092 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -495.007924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531233 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.351 local terms energy: -136.074559 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.464 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -516.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761983 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.673 local terms energy: -126.961316 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -494.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005049 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.109 local terms energy: -127.264952 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -505.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503189 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.125 local terms energy: -127.599694 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.800151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133945 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.002 local terms energy: -164.005427 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -590.793827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825513 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.290 local terms energy: -161.232593 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -572.998339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474275 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -151.001 Base-Backbone interact. energy: 1.713 local terms energy: -153.301105 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.134185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214013 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.002 local terms energy: -151.733772 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -548.711084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.711084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988132 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -149.095 Base-Backbone interact. energy: 1.160 local terms energy: -139.512901 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -522.710697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279363 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.421 local terms energy: -133.768650 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -36.521 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: 338 Temperature: 1.200000 Total energy: -532.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344946 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -146.211 Base-Backbone interact. energy: 1.686 local terms energy: -138.952023 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -498.690318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839481 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -143.925 Base-Backbone interact. energy: 2.012 local terms energy: -135.807919 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -488.418554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.418554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.894332 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -138.079 Base-Backbone interact. energy: 2.756 local terms energy: -121.799925 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -514.363352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517298 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -140.660 Base-Backbone interact. energy: 0.007 local terms energy: -133.993395 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -36.538 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.654712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357825 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.082943 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.833 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -572.911184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008457 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -157.495 Base-Backbone interact. energy: 3.090 local terms energy: -145.743687 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.665 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -578.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728580 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.002 local terms energy: -155.761656 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -585.226844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.431936 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.004 local terms energy: -157.788000 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -552.439806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.513351 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -153.429 Base-Backbone interact. energy: 2.720 local terms energy: -142.393020 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -543.374351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277773 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -148.364 Base-Backbone interact. energy: -1.017 local terms energy: -138.291581 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.540 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -520.045599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.127884 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -143.000 Base-Backbone interact. energy: 0.212 local terms energy: -131.044293 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.980 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -511.392332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998242 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.026 local terms energy: -138.558458 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.673 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -478.780562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562541 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.695 local terms energy: -131.720260 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -501.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602603 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -138.252 Base-Backbone interact. energy: -2.681 local terms energy: -135.740660 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -605.284758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447760 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.575 local terms energy: -164.370282 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.783 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -573.336248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675023 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.968 local terms energy: -151.690674 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.208323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503238 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.167 local terms energy: -170.119287 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -575.555214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698223 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.239 local terms energy: -145.734084 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -545.378975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682865 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -151.223 Base-Backbone interact. energy: 0.169 local terms energy: -137.993830 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -536.370783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.370783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964092 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -142.456 Base-Backbone interact. energy: 2.235 local terms energy: -140.838118 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -552.458879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914623 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.298 local terms energy: -148.180723 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.969 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -504.043214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920040 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -139.047 Base-Backbone interact. energy: 0.123 local terms energy: -126.134260 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -507.447819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.447819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006643 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -129.704 Base-Backbone interact. energy: 1.054 local terms energy: -140.998222 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -486.845904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.845904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.998964 (E_RNA) where: Base-Base interactions energy: -360.996 where: short stacking energy: -132.065 Base-Backbone interact. energy: 0.084 local terms energy: -129.086432 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 3.153 (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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042784 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.076 local terms energy: -166.977785 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.889 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.606635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791935 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.005 local terms energy: -163.304655 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -572.543511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728618 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -150.393 Base-Backbone interact. energy: 0.241 local terms energy: -156.547560 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -572.528383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857870 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.002 local terms energy: -154.629240 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -541.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569390 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.771 local terms energy: -133.007828 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -523.630953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942265 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.140 local terms energy: -133.247718 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -536.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576623 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.248 local terms energy: -123.347857 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.691 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -498.149511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.149511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.450106 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.175 local terms energy: -131.437192 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -501.760248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830061 (E_RNA) where: Base-Base interactions energy: -382.395 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.683 local terms energy: -119.752331 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.830 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -481.280101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.280101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.071946 (E_RNA) where: Base-Base interactions energy: -355.761 where: short stacking energy: -134.306 Base-Backbone interact. energy: 2.092 local terms energy: -129.402260 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.309 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.155231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.155231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255070 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.122 local terms energy: -162.525653 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.201687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668038 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.528656 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -578.954385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194455 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.063 local terms energy: -154.975999 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -552.495108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793608 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.168 local terms energy: -143.229363 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -530.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441999 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.408 local terms energy: -122.687401 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -532.107456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323222 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -143.649 Base-Backbone interact. energy: 1.955 local terms energy: -132.569843 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -39.046 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -515.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041315 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -146.436 Base-Backbone interact. energy: 2.477 local terms energy: -138.424424 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 3.954 (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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -509.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528432 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.303 local terms energy: -122.871631 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -515.619386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.619386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.563252 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -142.827 Base-Backbone interact. energy: 0.415 local terms energy: -135.593817 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.441 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -483.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024597 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -135.414 Base-Backbone interact. energy: -1.079 local terms energy: -130.984727 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065278 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.000 local terms energy: -166.759402 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -52.755 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -584.413655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760749 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.019 local terms energy: -151.365086 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.498551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017243 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.206 local terms energy: -161.787814 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -554.783507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206629 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.662 local terms energy: -144.426165 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -553.284137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823871 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -151.664 Base-Backbone interact. energy: 2.399 local terms energy: -143.424070 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -528.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482504 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.475 local terms energy: -136.293949 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -513.561816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025681 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.636 local terms energy: -141.573484 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -512.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374048 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -139.352 Base-Backbone interact. energy: -2.091 local terms energy: -134.763111 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.145 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -494.954101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742059 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.813 local terms energy: -138.993286 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -497.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.324187 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -140.238 Base-Backbone interact. energy: 1.632 local terms energy: -127.015198 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -38.296 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -600.621947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817359 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.000 local terms energy: -158.412526 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.195 (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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -589.796245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119080 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.001 local terms energy: -159.487833 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.323 (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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -580.106366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.106366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455775 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.010 local terms energy: -152.177163 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -567.112909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716118 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -150.643 Base-Backbone interact. energy: -1.010 local terms energy: -155.413368 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -544.538783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006715 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.025 local terms energy: -142.205959 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -526.146353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915720 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -136.986 Base-Backbone interact. energy: 1.928 local terms energy: -144.930128 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -522.404885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472114 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -146.490 Base-Backbone interact. energy: 0.027 local terms energy: -126.777121 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -517.672670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.672670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499471 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -137.204 Base-Backbone interact. energy: 0.223 local terms energy: -138.554687 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -42.340 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -484.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369853 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -131.477 Base-Backbone interact. energy: 1.295 local terms energy: -129.218353 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -484.384435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.384435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.705262 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -130.017 Base-Backbone interact. energy: 3.278 local terms energy: -128.701998 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.020 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -595.695798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756946 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.574 local terms energy: -157.487735 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.732789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926547 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.002 local terms energy: -158.399421 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -586.705542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079750 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.032 local terms energy: -164.714355 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -548.857523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225010 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.064 local terms energy: -144.224907 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -563.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508939 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.703 local terms energy: -145.203013 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -536.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908559 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.122 local terms energy: -143.684774 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 5.336 (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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -519.278853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.578166 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.362 local terms energy: -131.207453 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -38.261 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -496.915655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.915655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190573 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.071 local terms energy: -132.584765 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -505.541122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.302615 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -136.317 Base-Backbone interact. energy: 0.792 local terms energy: -134.426353 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -40.330 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -494.338226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735781 (E_RNA) where: Base-Base interactions energy: -370.509 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.633 local terms energy: -124.593746 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.690 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -594.787258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977224 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.156 local terms energy: -157.527585 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -594.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179102 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.000 local terms energy: -162.431363 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.671 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.147113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383022 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -156.636 Base-Backbone interact. energy: 0.142 local terms energy: -137.441567 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -572.956282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342160 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.083 local terms energy: -147.518109 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -549.842329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885921 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -147.248 Base-Backbone interact. energy: -1.580 local terms energy: -148.304841 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -41.818 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -544.312735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697170 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -149.787 Base-Backbone interact. energy: -1.292 local terms energy: -139.852693 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -512.048936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.403233 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -145.412 Base-Backbone interact. energy: 1.257 local terms energy: -137.823081 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -489.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928434 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -129.618 Base-Backbone interact. energy: 0.364 local terms energy: -125.484374 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.213 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -493.529083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.529083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106127 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -126.187 Base-Backbone interact. energy: 1.568 local terms energy: -131.511466 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -482.616923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214244 (E_RNA) where: Base-Base interactions energy: -370.478 where: short stacking energy: -138.475 Base-Backbone interact. energy: 0.840 local terms energy: -117.576625 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450962 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.042 local terms energy: -168.981748 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -572.943958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296387 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.037 local terms energy: -156.052636 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.464299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399120 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.899022 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -570.958983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257874 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.217 local terms energy: -144.259260 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -550.111487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943855 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.867 local terms energy: -141.205384 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -42.304 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -540.284742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.689987 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.970 local terms energy: -142.412169 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -514.536540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.348625 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.083 local terms energy: -135.470295 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -497.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642254 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -139.418 Base-Backbone interact. energy: -1.109 local terms energy: -130.080851 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 2.800 (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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -479.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432115 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -131.908 Base-Backbone interact. energy: 0.650 local terms energy: -118.513862 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 3.231 (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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -504.060529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.060529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963639 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -140.109 Base-Backbone interact. energy: 1.150 local terms energy: -127.463795 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 2.903 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -609.886171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.886171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066431 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.283 local terms energy: -166.933414 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.670 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -582.205427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619547 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -158.668 Base-Backbone interact. energy: 0.400 local terms energy: -155.521612 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -43.711 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.924994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100992 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.003 local terms energy: -153.493733 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -48.207 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.251974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492780 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.127 local terms energy: -160.157627 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -546.559604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038409 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -149.547 Base-Backbone interact. energy: 1.338 local terms energy: -147.087448 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -554.015686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525346 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -152.757 Base-Backbone interact. energy: 0.597 local terms energy: -142.426102 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -511.574274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207418 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -143.125 Base-Backbone interact. energy: -0.085 local terms energy: -133.663769 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -511.044044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195300 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -139.628 Base-Backbone interact. energy: 1.193 local terms energy: -140.603221 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.251 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -492.821225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117238 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.442 local terms energy: -122.577682 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -498.258485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718076 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.883 local terms energy: -128.821713 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -598.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644003 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.280 local terms energy: -161.410807 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -583.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392458 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.002 local terms energy: -147.198824 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924443 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.867 local terms energy: -147.545071 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -547.577179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706874 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.977 local terms energy: -137.333847 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -37.999 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -564.796964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310004 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.588 local terms energy: -154.028081 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -538.400789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985061 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.715 local terms energy: -129.598206 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -38.171 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -519.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162646 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.186 local terms energy: -135.419822 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 5.233 (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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -479.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643744 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -130.803 Base-Backbone interact. energy: 5.473 local terms energy: -123.705139 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -494.124000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.124000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258255 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -140.888 Base-Backbone interact. energy: 0.925 local terms energy: -121.696264 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -500.266739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.266739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496798 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -145.895 Base-Backbone interact. energy: 0.009 local terms energy: -132.369719 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -39.858 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401682 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.013 local terms energy: -158.856770 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.364 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -585.980063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119865 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.001 local terms energy: -163.024799 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -559.293629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406062 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -149.322 Base-Backbone interact. energy: 5.435 local terms energy: -158.189448 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -548.511295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703100 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -150.308 Base-Backbone interact. energy: 0.310 local terms energy: -138.662697 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.743 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -571.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847798 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.000 local terms energy: -150.425011 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -546.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930378 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.981 local terms energy: -142.624383 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -499.103132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922493 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.127 local terms energy: -128.672983 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -37.603 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -507.053380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300490 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -138.292 Base-Backbone interact. energy: -1.085 local terms energy: -135.090169 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -34.707 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -492.261068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343216 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -131.010 Base-Backbone interact. energy: -1.106 local terms energy: -116.818767 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -486.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.169046 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.836 local terms energy: -124.483983 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.569942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650413 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -167.055947 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -595.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788010 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.008 local terms energy: -163.946790 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -563.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718882 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -152.965 Base-Backbone interact. energy: 1.132 local terms energy: -163.460264 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -570.340497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604924 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.017 local terms energy: -149.556623 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -540.680540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521240 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.184 local terms energy: -133.209854 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -518.256967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.316096 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -131.748 Base-Backbone interact. energy: 0.824 local terms energy: -135.285052 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -501.500061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.500061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.818021 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -138.298 Base-Backbone interact. energy: 0.563 local terms energy: -129.238466 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.218776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990785 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -138.834 Base-Backbone interact. energy: 0.503 local terms energy: -122.648197 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -489.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506054 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -139.496 Base-Backbone interact. energy: 0.175 local terms energy: -124.237228 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.167691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.167691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.732992 (E_RNA) where: Base-Base interactions energy: -351.128 where: short stacking energy: -125.381 Base-Backbone interact. energy: 1.370 local terms energy: -126.975001 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.485 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.270083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389131 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.000 local terms energy: -159.444457 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -589.742449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056772 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.015 local terms energy: -160.398256 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -585.862911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316593 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -162.540628 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.172954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576235 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -150.345 Base-Backbone interact. energy: 1.060 local terms energy: -163.769511 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -516.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378903 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -134.409 Base-Backbone interact. energy: 0.414 local terms energy: -133.677653 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -33.900 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -548.606056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747475 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -148.967 Base-Backbone interact. energy: 1.525 local terms energy: -152.487404 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -509.104634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.988489 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.010 local terms energy: -138.553881 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -506.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019253 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -140.489 Base-Backbone interact. energy: 2.102 local terms energy: -134.233721 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 4.611 (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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -497.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291171 (E_RNA) where: Base-Base interactions energy: -367.086 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.966 local terms energy: -131.239393 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -39.562 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -475.125660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491090 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -126.204 Base-Backbone interact. energy: -1.216 local terms energy: -124.826693 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -35.026 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: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.638258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.792324 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.000 local terms energy: -173.974349 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -581.897247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214245 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.002 local terms energy: -173.168830 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -590.344898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485005 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.810038 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -544.181447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.661594 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.218 local terms energy: -137.877677 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.216 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -533.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116737 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -142.006 Base-Backbone interact. energy: 0.700 local terms energy: -138.859562 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -517.553787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654050 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.265 local terms energy: -141.378600 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.162 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -544.235794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322268 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -151.437 Base-Backbone interact. energy: 3.426 local terms energy: -136.571024 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -497.023020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414490 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.549 local terms energy: -125.286016 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -503.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461859 (E_RNA) where: Base-Base interactions energy: -376.458 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.495 local terms energy: -127.508674 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -472.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214787 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.012 local terms energy: -115.479615 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185460 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.002 local terms energy: -159.190050 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -591.267454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367038 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.013 local terms energy: -163.355970 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -591.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374372 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.000 local terms energy: -160.101332 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -537.824656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274414 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -146.026 Base-Backbone interact. energy: 0.458 local terms energy: -146.882492 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -40.631 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: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -513.651592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.024616 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.323 local terms energy: -147.688808 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -542.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.277325 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.239 local terms energy: -152.771461 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -531.772315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.772315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.628742 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -152.131 Base-Backbone interact. energy: 0.891 local terms energy: -133.119051 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.864371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.864371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.731970 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.697 local terms energy: -139.566723 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -503.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703520 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.652 local terms energy: -128.838722 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -497.669502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840355 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -134.820 Base-Backbone interact. energy: 0.720 local terms energy: -130.722509 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 3.171 (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: 355 Temperature: 0.900000 Total energy: -597.620566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.768437 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.003 local terms energy: -161.826740 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.215092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554838 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.509704 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -583.046489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166788 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.005 local terms energy: -159.523932 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -548.342787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156974 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -148.939 Base-Backbone interact. energy: 0.896 local terms energy: -133.281620 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -515.895468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884756 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.108 local terms energy: -139.660301 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -540.478407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241039 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.075 local terms energy: -154.574145 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -529.156888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491910 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -143.139 Base-Backbone interact. energy: 0.644 local terms energy: -131.481961 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -38.388 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: 355 Temperature: 1.250000 Total energy: -514.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086748 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -142.671 Base-Backbone interact. energy: 0.114 local terms energy: -134.346028 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -507.920252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.823042 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.323 local terms energy: -140.160634 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -37.829 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -479.793605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939737 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -134.968 Base-Backbone interact. energy: 0.919 local terms energy: -124.564508 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.222625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391454 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.003 local terms energy: -165.546311 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -52.293 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: 356 Temperature: 0.950000 Total energy: -590.603352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854170 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.003 local terms energy: -162.920911 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.902 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -582.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078989 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.002 local terms energy: -169.220264 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -559.761748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441731 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -156.959 Base-Backbone interact. energy: 2.107 local terms energy: -146.092798 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -549.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861592 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -154.181 Base-Backbone interact. energy: 1.019 local terms energy: -141.709943 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -42.033 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -518.136065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.263245 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.961 local terms energy: -130.209682 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -545.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393497 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.447 local terms energy: -134.873538 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -42.197 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -524.272458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.272458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146598 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.037 local terms energy: -133.855345 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -480.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584956 (E_RNA) where: Base-Base interactions energy: -354.692 where: short stacking energy: -133.566 Base-Backbone interact. energy: -1.047 local terms energy: -126.846154 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -477.625357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.625357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795669 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -131.143 Base-Backbone interact. energy: 0.361 local terms energy: -124.479894 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.202377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471858 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.025 local terms energy: -166.651288 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -594.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950480 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.239 local terms energy: -164.362978 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -578.960134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163530 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -164.670 Base-Backbone interact. energy: 0.920 local terms energy: -149.123548 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450383 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -149.439 Base-Backbone interact. energy: 0.306 local terms energy: -143.394654 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -550.055728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585789 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.563 local terms energy: -140.029175 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -39.051 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -549.742605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892957 (E_RNA) where: Base-Base interactions energy: -404.671 where: short stacking energy: -155.322 Base-Backbone interact. energy: 1.898 local terms energy: -148.119639 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -42.704 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -501.812629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.454566 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.369 local terms energy: -135.361929 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -534.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158108 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -149.193 Base-Backbone interact. energy: 0.715 local terms energy: -132.886367 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -478.535457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.535457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094127 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.768 local terms energy: -111.345524 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -453.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893761 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.849 local terms energy: -117.057879 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 6.116 (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: 358 Temperature: 0.900000 Total energy: -603.878437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945514 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.000 local terms energy: -163.368469 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.919 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -604.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985933 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.001 local terms energy: -165.900337 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -577.616116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760050 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -159.570 Base-Backbone interact. energy: 1.009 local terms energy: -151.340338 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -546.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883019 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -151.960 Base-Backbone interact. energy: 2.386 local terms energy: -132.485912 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -545.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751541 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -153.168 Base-Backbone interact. energy: 0.194 local terms energy: -131.146633 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -532.276434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149753 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.305 local terms energy: -134.415267 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.658 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -535.960598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463397 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -142.128 Base-Backbone interact. energy: 1.314 local terms energy: -129.265071 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -501.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753177 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -136.408 Base-Backbone interact. energy: -1.412 local terms energy: -136.750325 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -477.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051231 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -133.416 Base-Backbone interact. energy: 1.154 local terms energy: -114.055800 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -475.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513434 (E_RNA) where: Base-Base interactions energy: -350.451 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.348 local terms energy: -124.715016 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -36.061 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -603.789810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034075 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.001 local terms energy: -167.400048 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.731 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -586.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.163410 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -158.824 Base-Backbone interact. energy: 0.643 local terms energy: -158.902621 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.518932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763649 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.003 local terms energy: -168.923751 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -567.110391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926237 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.320 local terms energy: -150.372189 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -551.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293113 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -145.522 Base-Backbone interact. energy: 0.022 local terms energy: -144.044126 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -539.357203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052694 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -148.435 Base-Backbone interact. energy: -1.002 local terms energy: -131.004260 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -531.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443518 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.495 local terms energy: -148.613181 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -39.078 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -507.863997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371074 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.900 local terms energy: -138.543435 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -483.788265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.788265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806829 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -143.051 Base-Backbone interact. energy: 1.362 local terms energy: -117.401055 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -473.968824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549262 (E_RNA) where: Base-Base interactions energy: -360.427 where: short stacking energy: -127.178 Base-Backbone interact. energy: 1.765 local terms energy: -119.887274 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -604.357240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508995 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.025 local terms energy: -167.172839 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.599 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: 360 Temperature: 0.950000 Total energy: -589.832392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348984 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.041 local terms energy: -156.047706 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -570.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985369 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.751 local terms energy: -160.754045 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -42.472 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.061920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374580 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.316149 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -539.580348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.625802 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.189 local terms energy: -146.991939 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -530.748013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.748013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979653 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.910 local terms energy: -138.225092 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -522.343349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037131 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -138.369 Base-Backbone interact. energy: -1.174 local terms energy: -141.583453 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.906 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -526.693580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.215191 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -144.681 Base-Backbone interact. energy: -1.995 local terms energy: -134.184332 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -483.573316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.573316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.449756 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.984 local terms energy: -128.450978 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -484.754046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.754046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617238 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -136.635 Base-Backbone interact. energy: 1.245 local terms energy: -130.610209 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -598.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036239 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.662 local terms energy: -163.427273 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -575.992299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064474 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.267 local terms energy: -146.122768 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.293359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756717 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.003 local terms energy: -166.522159 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.887601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032526 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.000 local terms energy: -158.097446 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -551.639701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298259 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -155.289 Base-Backbone interact. energy: 2.322 local terms energy: -154.128118 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.207519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032939 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -153.113 Base-Backbone interact. energy: 3.735 local terms energy: -143.205070 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -43.060 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -514.182844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.933728 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.244 local terms energy: -137.588553 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -40.635 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -517.740498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.283018 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -138.084 Base-Backbone interact. energy: 2.611 local terms energy: -143.879597 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -478.885266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861841 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.358 local terms energy: -114.494269 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -467.454902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153598 (E_RNA) where: Base-Base interactions energy: -351.281 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.049 local terms energy: -120.824178 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -592.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809127 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.022 local terms energy: -159.261625 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.469 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -572.013188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878966 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -164.413 Base-Backbone interact. energy: 2.494 local terms energy: -151.629129 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -43.594 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -594.788073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950606 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.041 local terms energy: -163.846218 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.300 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -575.308713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363509 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -161.156 Base-Backbone interact. energy: 0.160 local terms energy: -150.446654 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -543.762817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961421 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.566 local terms energy: -130.665411 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.412 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -525.746512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.746512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582640 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -142.667 Base-Backbone interact. energy: 0.124 local terms energy: -132.279949 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -524.528223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021346 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -136.424 Base-Backbone interact. energy: 3.437 local terms energy: -145.255083 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.520 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -511.681974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144516 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.822 local terms energy: -139.939439 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -495.997136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.997136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.088855 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.317 local terms energy: -120.447265 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -445.354981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.354981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.765759 (E_RNA) where: Base-Base interactions energy: -339.620 where: short stacking energy: -117.603 Base-Backbone interact. energy: 0.690 local terms energy: -110.836093 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.270878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444018 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.739155 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -52.335 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: 363 Temperature: 0.950000 Total energy: -594.650006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810751 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.000 local terms energy: -156.492468 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -568.222565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963783 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.144 local terms energy: -151.440693 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -41.034 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -579.326700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379661 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.042 local terms energy: -152.988865 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -545.280248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808521 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -147.945 Base-Backbone interact. energy: 0.026 local terms energy: -148.058815 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -521.740080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225087 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -145.462 Base-Backbone interact. energy: 0.437 local terms energy: -131.372449 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.014 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: 363 Temperature: 1.200000 Total energy: -518.065150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.065150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565147 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.584 local terms energy: -133.718246 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -503.732547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156529 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.726 local terms energy: -139.310404 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -506.522969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252809 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -134.814 Base-Backbone interact. energy: -1.803 local terms energy: -136.591806 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -473.339974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601977 (E_RNA) where: Base-Base interactions energy: -349.413 where: short stacking energy: -131.662 Base-Backbone interact. energy: 1.514 local terms energy: -129.703724 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.205791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337664 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.006 local terms energy: -165.108223 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.090 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502224 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.649 local terms energy: -167.379760 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -588.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233883 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.643180 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -553.913862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060174 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -145.625 Base-Backbone interact. energy: 1.165 local terms energy: -145.400190 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -535.146177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792055 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -146.255 Base-Backbone interact. energy: -1.030 local terms energy: -131.851016 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -528.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475409 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.807 local terms energy: -130.836498 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.800 (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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -526.730798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345619 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -145.003 Base-Backbone interact. energy: -1.021 local terms energy: -126.664117 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.393 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -515.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838451 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.517 local terms energy: -134.609491 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -498.032839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.032839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023797 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.089 local terms energy: -137.609883 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.991 (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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -465.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666253 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.447 local terms energy: -127.710730 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -35.834 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -599.981409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116848 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -171.457 Base-Backbone interact. energy: 0.370 local terms energy: -163.505459 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.612348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781084 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.002 local terms energy: -159.242552 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -588.679634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.679634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258103 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.243 local terms energy: -156.526780 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -561.694923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899650 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -146.641 Base-Backbone interact. energy: 0.143 local terms energy: -158.830833 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -533.568574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380260 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.337 local terms energy: -132.435250 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.004 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -543.556630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932606 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.949 local terms energy: -141.118892 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -523.957999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860565 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.386 local terms energy: -129.801396 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.150 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -506.296118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.296118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.040674 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.972 local terms energy: -128.547092 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -509.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.359482 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -131.798 Base-Backbone interact. energy: 0.518 local terms energy: -131.306884 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -32.029 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -465.897059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344484 (E_RNA) where: Base-Base interactions energy: -351.940 where: short stacking energy: -128.189 Base-Backbone interact. energy: 3.075 local terms energy: -120.479481 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -32.968 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.647175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.831540 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.011 local terms energy: -167.616292 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.753618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931308 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.239 local terms energy: -155.432559 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986848 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.430 local terms energy: -146.935377 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -42.011 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244569 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.001 local terms energy: -154.565754 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -538.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494382 (E_RNA) where: Base-Base interactions energy: -406.682 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.465 local terms energy: -132.347813 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -535.634111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070327 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.228 local terms energy: -145.159024 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -40.102 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -519.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904229 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -145.020 Base-Backbone interact. energy: 0.682 local terms energy: -122.123782 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -526.799472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097324 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -142.073 Base-Backbone interact. energy: 0.056 local terms energy: -135.317603 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -499.993226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.779339 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.228 local terms energy: -131.232498 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -37.254 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -468.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495662 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.188 local terms energy: -115.861459 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -36.847 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003311 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -157.660 Base-Backbone interact. energy: 0.012 local terms energy: -172.119355 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.306115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546484 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.148656 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -576.880279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163325 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.121 local terms energy: -147.201690 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.311088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626561 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.004 local terms energy: -158.288250 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.807 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -540.688627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635444 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -143.470 Base-Backbone interact. energy: 3.976 local terms energy: -153.034672 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -531.293478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773332 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -148.399 Base-Backbone interact. energy: 0.605 local terms energy: -137.524073 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -37.412 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -524.394267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.228571 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.991 local terms energy: -128.580417 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -518.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.149484 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.545 local terms energy: -123.597664 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.279 (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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -499.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315044 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.436 local terms energy: -140.642660 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -438.962090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.962090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959006 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -125.599 Base-Backbone interact. energy: 1.713 local terms energy: -111.093661 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069471 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -162.759244 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.708693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881860 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -167.062 Base-Backbone interact. energy: 0.986 local terms energy: -162.226790 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.216725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.216725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618908 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.012 local terms energy: -162.888124 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.330 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.348664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868572 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -153.945 Base-Backbone interact. energy: 3.411 local terms energy: -154.093541 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -528.715648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571921 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -136.301 Base-Backbone interact. energy: 0.732 local terms energy: -144.613549 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -531.592121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.592121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854389 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.792 local terms energy: -143.705220 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -533.864266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325519 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.687 local terms energy: -126.001998 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -517.571869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972251 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.331 local terms energy: -131.527059 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -489.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249222 (E_RNA) where: Base-Base interactions energy: -357.257 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.809 local terms energy: -133.183328 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -441.660922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.660922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.908264 (E_RNA) where: Base-Base interactions energy: -339.167 where: short stacking energy: -128.375 Base-Backbone interact. energy: 2.375 local terms energy: -110.116004 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.771654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961839 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.003 local terms energy: -170.454047 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -594.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618731 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.365 local terms energy: -168.912230 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.951 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -577.583296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896660 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.620 local terms energy: -146.553666 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -565.071322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539391 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -157.542 Base-Backbone interact. energy: 2.102 local terms energy: -155.250229 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -540.114631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595676 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.935 local terms energy: -146.432377 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -39.252 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -538.939541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614269 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -149.634 Base-Backbone interact. energy: 0.404 local terms energy: -140.337953 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -519.812677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.812677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753099 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -150.000 Base-Backbone interact. energy: 0.377 local terms energy: -125.607768 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.591 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -513.285624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234581 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.378 local terms energy: -134.451059 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -38.307 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -503.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.116721 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.552 local terms energy: -132.914293 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -38.070 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -446.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128967 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -126.964 Base-Backbone interact. energy: 0.798 local terms energy: -95.061304 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.604661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220797 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.000 local terms energy: -174.203392 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -594.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406521 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.019 local terms energy: -157.487467 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.081 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -565.929841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016924 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.313 local terms energy: -148.470324 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -586.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919498 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.001 local terms energy: -160.274527 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -548.250974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713024 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -146.997 Base-Backbone interact. energy: 4.181 local terms energy: -143.964241 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -533.063722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674815 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -150.987 Base-Backbone interact. energy: 0.008 local terms energy: -124.535732 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.099 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -523.274511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962357 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -141.914 Base-Backbone interact. energy: 1.110 local terms energy: -128.230501 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -510.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539743 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -137.855 Base-Backbone interact. energy: 1.010 local terms energy: -141.849565 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -41.716 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -499.105880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.854692 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.735 local terms energy: -136.824183 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -444.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425720 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.969 local terms energy: -107.668522 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 3.653 (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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.282151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412850 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.000 local terms energy: -167.120118 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -593.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587086 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.045 local terms energy: -159.105290 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942503 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -149.705 Base-Backbone interact. energy: 1.359 local terms energy: -147.755614 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -575.516372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283330 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.000 local terms energy: -161.134781 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -537.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371835 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -143.627 Base-Backbone interact. energy: 0.729 local terms energy: -141.717644 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.275 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: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -542.135472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.135472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312880 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -143.946 Base-Backbone interact. energy: 0.030 local terms energy: -137.289709 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -515.566477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.566477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383659 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -130.207 Base-Backbone interact. energy: 4.677 local terms energy: -143.939508 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -508.080602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.080602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200187 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.927 local terms energy: -128.406326 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -492.706909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307760 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -138.001 Base-Backbone interact. energy: 0.154 local terms energy: -130.717789 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 4.601 (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: 371 Temperature: 1.350000 Total energy: -446.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948017 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -123.431 Base-Backbone interact. energy: 1.318 local terms energy: -123.917992 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.096843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.251262 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.000 local terms energy: -166.555151 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -595.860081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133478 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.574 local terms energy: -163.183506 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -575.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367281 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.000 local terms energy: -158.178691 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -564.968854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456076 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.215 local terms energy: -138.810230 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.565 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -547.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387312 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -142.242 Base-Backbone interact. energy: 0.225 local terms energy: -146.067621 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -529.239188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482138 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -142.491 Base-Backbone interact. energy: 0.171 local terms energy: -137.255896 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -520.825209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387476 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.453 local terms energy: -127.184879 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -509.286964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867103 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -138.545 Base-Backbone interact. energy: 0.727 local terms energy: -130.097786 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -466.101404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.101404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.073497 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -116.353 Base-Backbone interact. energy: 0.860 local terms energy: -119.259557 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -32.494 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -474.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.210312 (E_RNA) where: Base-Base interactions energy: -357.368 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.599 local terms energy: -119.242952 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -595.378757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486654 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.003025 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.108 (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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -589.087393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279084 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.082 local terms energy: -161.607428 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -587.764628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923659 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.250880 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -558.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839362 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -144.796 Base-Backbone interact. energy: 0.368 local terms energy: -150.417646 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -42.577 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -541.897162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078968 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.591 local terms energy: -134.983929 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -37.823 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -531.258977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842775 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.016 local terms energy: -135.487078 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -525.577118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961547 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -146.124 Base-Backbone interact. energy: 0.599 local terms energy: -134.299118 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -519.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817744 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.283 local terms energy: -126.144241 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.566 (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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -433.805784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.805784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.966875 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -110.893 Base-Backbone interact. energy: 3.811 local terms energy: -120.617769 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -471.923901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.923901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.115138 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -129.245 Base-Backbone interact. energy: 5.654 local terms energy: -124.584814 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -603.637179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874788 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.000 local terms energy: -168.574416 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.311068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533801 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.002 local terms energy: -166.073847 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -565.301291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811548 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.084 local terms energy: -154.125549 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.747555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112337 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.245 local terms energy: -157.326742 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -545.983974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186448 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -147.353 Base-Backbone interact. energy: -1.043 local terms energy: -139.343324 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -540.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680363 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.762 local terms energy: -140.182073 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -519.265800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996284 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -136.594 Base-Backbone interact. energy: 0.278 local terms energy: -140.526087 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -512.803165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296418 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -148.697 Base-Backbone interact. energy: 1.663 local terms energy: -123.762636 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -472.429637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.429637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222406 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -132.829 Base-Backbone interact. energy: 0.323 local terms energy: -110.328758 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -436.030092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.030092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.305217 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -125.318 Base-Backbone interact. energy: -1.699 local terms energy: -118.133115 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -597.068304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119655 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.000 local terms energy: -162.456085 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.164222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345163 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.002 local terms energy: -153.180195 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -559.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647740 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.066 local terms energy: -141.830552 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -40.809 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.800309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243331 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.293 local terms energy: -159.347742 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.361810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741906 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -154.723 Base-Backbone interact. energy: 3.198 local terms energy: -139.286007 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.378 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -527.894596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.894596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.390501 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -141.855 Base-Backbone interact. energy: 0.755 local terms energy: -137.817131 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.143 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -519.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776129 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -142.950 Base-Backbone interact. energy: 0.590 local terms energy: -134.451267 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -513.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.548435 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.005 local terms energy: -124.772744 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -495.784555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023027 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -135.593 Base-Backbone interact. energy: 1.122 local terms energy: -131.732844 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -438.733025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.733025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881551 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -116.201 Base-Backbone interact. energy: 3.062 local terms energy: -115.560776 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -589.225557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708516 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -156.055705 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.339 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: 376 Temperature: 0.950000 Total energy: -597.408463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750226 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.053 local terms energy: -158.953959 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.857 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: 376 Temperature: 1.000000 Total energy: -582.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301169 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.002 local terms energy: -158.952462 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -559.493565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.795947 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -151.028 Base-Backbone interact. energy: 2.094 local terms energy: -144.477431 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -42.091 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: 376 Temperature: 1.100000 Total energy: -546.923214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118786 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -146.183 Base-Backbone interact. energy: 2.198 local terms energy: -153.695005 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -40.972 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.244624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271827 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -142.424 Base-Backbone interact. energy: -2.284 local terms energy: -139.971394 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -540.426267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289400 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -152.970 Base-Backbone interact. energy: 0.943 local terms energy: -134.100130 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -495.837864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892919 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.062 local terms energy: -121.000728 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.172 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -480.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308285 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -134.558 Base-Backbone interact. energy: 1.810 local terms energy: -134.028901 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -440.516792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.855698 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -125.033 Base-Backbone interact. energy: 2.013 local terms energy: -115.999039 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -596.565016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734992 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.009 local terms energy: -161.664995 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -599.846731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917713 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.280 local terms energy: -160.043043 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -581.560696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112759 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.001 local terms energy: -154.890373 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.342 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -565.774022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120632 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -154.308 Base-Backbone interact. energy: 4.399 local terms energy: -145.529964 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -43.768 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -548.187024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955964 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -151.376 Base-Backbone interact. energy: 1.921 local terms energy: -143.541459 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -44.553 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -530.433978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.433978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621533 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -144.811 Base-Backbone interact. energy: -2.799 local terms energy: -125.430636 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.599 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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -518.144663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278230 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.465 local terms energy: -139.421725 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.218751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049936 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.473 local terms energy: -138.582517 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -503.060651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091432 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.965 local terms energy: -129.385934 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -439.105888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.041279 (E_RNA) where: Base-Base interactions energy: -316.993 where: short stacking energy: -115.365 Base-Backbone interact. energy: -1.298 local terms energy: -128.749776 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 7.935 (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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785873 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.000 local terms energy: -160.223084 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -600.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267236 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.002 local terms energy: -165.833453 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -561.725509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951722 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -158.826 Base-Backbone interact. energy: 0.506 local terms energy: -147.874874 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -568.853666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823537 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.002 local terms energy: -152.224039 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -555.355923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838441 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.016 local terms energy: -142.669680 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -521.667948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.628856 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.748 local terms energy: -137.038772 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.942 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -524.836163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720378 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.492 local terms energy: -141.775415 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -514.167726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701577 (E_RNA) where: Base-Base interactions energy: -386.173 where: short stacking energy: -144.136 Base-Backbone interact. energy: 0.387 local terms energy: -130.277623 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -475.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851336 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.475 local terms energy: -130.885228 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -36.445 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -456.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.397558 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -122.148 Base-Backbone interact. energy: 0.041 local terms energy: -116.537091 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707484 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.216 local terms energy: -155.489083 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.698174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974292 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.001 local terms energy: -169.678717 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -571.220444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450467 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -158.438 Base-Backbone interact. energy: 2.332 local terms energy: -146.238078 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -577.652761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121497 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.042 local terms energy: -161.703265 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -545.170321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623289 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.010 local terms energy: -138.711760 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -535.743190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439949 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -153.452 Base-Backbone interact. energy: -1.479 local terms energy: -140.171299 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -519.865204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.268963 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.132 local terms energy: -128.626093 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.404 (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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -496.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843772 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.430 local terms energy: -126.408609 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.972 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -483.282349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.282349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314991 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -131.720 Base-Backbone interact. energy: -2.625 local terms energy: -135.791315 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -447.554353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147351 (E_RNA) where: Base-Base interactions energy: -335.546 where: short stacking energy: -123.725 Base-Backbone interact. energy: 2.818 local terms energy: -119.419880 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 4.593 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -606.867385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.867385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893767 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.000 local terms energy: -173.236906 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -597.025719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224658 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -158.033112 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.329 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.422182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712698 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.001 local terms energy: -160.692797 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -553.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286896 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -151.157 Base-Backbone interact. energy: 1.015 local terms energy: -144.784517 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.977 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -553.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364108 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.605 local terms energy: -145.244393 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.127287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129074 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.090 local terms energy: -145.386051 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -42.272 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -520.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.998250 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.481 local terms energy: -140.744871 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.810 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -504.675449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.675449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.540850 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.211 local terms energy: -130.461042 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -449.551145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.865668 (E_RNA) where: Base-Base interactions energy: -340.677 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.219 local terms energy: -114.969626 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -466.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823872 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.277 local terms energy: -127.457034 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.127959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315508 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.240 local terms energy: -155.956231 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -44.980 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: 381 Temperature: 0.950000 Total energy: -598.069992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147673 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -157.437912 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.498650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607806 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -158.309451 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -562.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903772 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -155.067 Base-Backbone interact. energy: 0.309 local terms energy: -145.960003 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.552 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -543.650457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940571 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -149.224 Base-Backbone interact. energy: 2.239 local terms energy: -143.915903 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.876 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -526.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074765 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -147.407 Base-Backbone interact. energy: 2.933 local terms energy: -137.123683 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -539.730914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.378541 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -140.934 Base-Backbone interact. energy: 0.552 local terms energy: -136.703399 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -37.467 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: 381 Temperature: 1.250000 Total energy: -459.585518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936994 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -125.882 Base-Backbone interact. energy: 10.312 local terms energy: -132.359116 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -494.839604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.839604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045163 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -133.162 Base-Backbone interact. energy: 0.537 local terms energy: -131.184254 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.346 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -473.472238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502664 (E_RNA) where: Base-Base interactions energy: -354.637 where: short stacking energy: -127.492 Base-Backbone interact. energy: -0.978 local terms energy: -123.887752 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240812 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.024 local terms energy: -165.177274 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -588.011392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060406 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.004 local terms energy: -147.160705 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.322113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460560 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.000 local terms energy: -158.576315 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -557.514700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795627 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -151.127 Base-Backbone interact. energy: 2.023 local terms energy: -144.297637 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -40.724 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -530.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104382 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.570 local terms energy: -138.826934 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -516.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.420301 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -134.949 Base-Backbone interact. energy: -1.173 local terms energy: -135.933895 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -529.261468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.458737 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -147.343 Base-Backbone interact. energy: 2.795 local terms energy: -133.206176 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.991 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -446.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744462 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -123.516 Base-Backbone interact. energy: 2.564 local terms energy: -118.796773 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -29.613 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -520.190711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.127208 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.829 local terms energy: -128.629476 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -35.823 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -502.551318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.093263 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.033 local terms energy: -138.943418 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -597.365643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572321 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.010 local terms energy: -160.944881 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.993961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122973 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.239 local terms energy: -162.077978 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -586.841083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712115 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.632 local terms energy: -158.586980 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.426 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -561.199315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287290 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.461 local terms energy: -147.305335 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -542.789161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.999131 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.602 local terms energy: -137.619787 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -532.992025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986311 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.317 local terms energy: -133.345623 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -42.143 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -520.110964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.110964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509097 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -136.205 Base-Backbone interact. energy: 0.267 local terms energy: -137.959368 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.152 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -506.692598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248750 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -141.118 Base-Backbone interact. energy: -2.198 local terms energy: -126.464838 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.288 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -445.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.098038 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -124.717 Base-Backbone interact. energy: 0.094 local terms energy: -114.966711 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -509.577370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.577370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556443 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.322 local terms energy: -133.945439 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -606.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987783 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.000 local terms energy: -179.070194 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -51.782 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -594.264847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830778 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.130 local terms energy: -166.950273 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.337 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.165628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486711 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.000 local terms energy: -161.546739 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -568.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991102 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.035 local terms energy: -156.624297 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -554.947507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435905 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -149.361 Base-Backbone interact. energy: 0.276 local terms energy: -147.151037 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -543.121583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710433 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -147.038 Base-Backbone interact. energy: 1.790 local terms energy: -140.427811 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -528.856615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563123 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.197 local terms energy: -128.855012 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.108 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -507.017748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.017748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807552 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.259 local terms energy: -140.254326 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.790 (S_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: 384 Temperature: 1.300000 Total energy: -499.865644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069275 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.492 local terms energy: -126.377994 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -471.350906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.751230 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -129.297 Base-Backbone interact. energy: 0.453 local terms energy: -131.801546 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.784020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.784020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811931 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.126 local terms energy: -166.708386 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -589.655095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073024 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.576 local terms energy: -159.853795 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.142 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -588.303971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723788 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.001 local terms energy: -150.457753 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -51.128 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -558.365631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752067 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.162 local terms energy: -150.378456 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.318 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -551.468751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893870 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -151.252 Base-Backbone interact. energy: 2.383 local terms energy: -140.545399 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -40.503 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -527.034738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370136 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.254 local terms energy: -124.761740 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.665 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -534.589704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074903 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -145.738 Base-Backbone interact. energy: 0.399 local terms energy: -137.264737 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -517.926453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223561 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -135.040 Base-Backbone interact. energy: 2.763 local terms energy: -147.232523 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -482.977086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.977086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751747 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.836 local terms energy: -108.397826 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -34.523 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -453.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.650670 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -120.342 Base-Backbone interact. energy: 0.546 local terms energy: -100.066143 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -32.567 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.301004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682066 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.002 local terms energy: -163.607299 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.324 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -596.453591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923015 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.238 local terms energy: -158.950382 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126156 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.207326 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -538.732435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.732435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349198 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.131 local terms energy: -129.734808 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -37.643 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -546.531261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810724 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -148.386 Base-Backbone interact. energy: 0.768 local terms energy: -143.599090 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.892 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -525.199166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739875 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -151.075 Base-Backbone interact. energy: 1.468 local terms energy: -129.537541 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -536.150777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871243 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -151.295 Base-Backbone interact. energy: -1.248 local terms energy: -130.893200 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -521.326685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.197592 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.163 local terms energy: -132.167213 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -38.984 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -457.768075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.768075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780478 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -120.686 Base-Backbone interact. energy: -1.742 local terms energy: -119.781759 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -470.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504959 (E_RNA) where: Base-Base interactions energy: -358.200 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.470 local terms energy: -112.835362 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -594.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341206 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.101528 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475181 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -170.086436 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879143 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.576 local terms energy: -160.177791 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -552.450528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051279 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -151.417 Base-Backbone interact. energy: 0.543 local terms energy: -144.560729 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -548.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651905 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -150.418 Base-Backbone interact. energy: 0.920 local terms energy: -143.681642 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -540.308605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403840 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -145.862 Base-Backbone interact. energy: 3.813 local terms energy: -137.440012 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -527.828407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154632 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.954 local terms energy: -145.808918 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -464.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.713733 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -134.716 Base-Backbone interact. energy: 4.211 local terms energy: -123.801293 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -527.538863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864100 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.112 local terms energy: -136.145051 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -469.579034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.793299 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.422 local terms energy: -130.693871 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.812011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237660 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -173.426 Base-Backbone interact. energy: 0.855 local terms energy: -164.591763 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -592.947162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101473 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.042 local terms energy: -157.380647 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -589.930654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238734 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.005 local terms energy: -160.049244 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -549.128556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601002 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -150.008 Base-Backbone interact. energy: -1.086 local terms energy: -140.030833 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -545.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790268 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.437 local terms energy: -148.048130 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -519.323855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.323855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962625 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.683 local terms energy: -128.633215 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -38.697 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.864799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.070949 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -147.718 Base-Backbone interact. energy: 0.578 local terms energy: -127.049729 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -42.174 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -476.109714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386136 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -126.400 Base-Backbone interact. energy: 0.435 local terms energy: -133.681699 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -36.700 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -525.176741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.176741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790856 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -144.181 Base-Backbone interact. energy: 5.294 local terms energy: -125.534997 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -498.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.436314 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -132.014 Base-Backbone interact. energy: 2.536 local terms energy: -133.977685 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -37.477 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -599.862922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876512 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.000 local terms energy: -159.408250 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.014 (S_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: 389 Temperature: 0.950000 Total energy: -596.502470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869253 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.041 local terms energy: -156.295788 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -590.510582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619647 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.042 local terms energy: -150.401419 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -557.310159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044458 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.373 local terms energy: -149.780484 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -536.132495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.132495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980688 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.586 local terms energy: -138.099918 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -530.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869615 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -142.541 Base-Backbone interact. energy: -1.215 local terms energy: -137.471992 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -40.106 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -518.760916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.760916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084146 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -144.607 Base-Backbone interact. energy: 0.764 local terms energy: -140.504872 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.388 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -522.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292199 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -146.247 Base-Backbone interact. energy: 0.507 local terms energy: -128.035215 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -463.037516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.037516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.590810 (E_RNA) where: Base-Base interactions energy: -347.152 where: short stacking energy: -121.843 Base-Backbone interact. energy: 0.557 local terms energy: -119.996352 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 3.553 (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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -489.693779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.968674 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.653 local terms energy: -121.609662 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092358 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.041 local terms energy: -170.091743 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -591.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178042 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.042 local terms energy: -160.153418 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -553.327777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761304 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.537 local terms energy: -137.685782 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.416398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606400 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.002 local terms energy: -150.859032 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -525.587874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.587874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676957 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.272 local terms energy: -148.808792 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -531.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072254 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -141.134 Base-Backbone interact. energy: -1.595 local terms energy: -154.245160 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -39.762 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -536.350552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773164 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -151.711 Base-Backbone interact. energy: 5.149 local terms energy: -135.308843 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -42.619 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -504.155274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.155274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.185511 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.126 local terms energy: -124.869447 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -36.721 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -510.370785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.370785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046785 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.309 local terms energy: -129.689346 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -461.940653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.407071 (E_RNA) where: Base-Base interactions energy: -349.661 where: short stacking energy: -126.075 Base-Backbone interact. energy: 0.470 local terms energy: -114.215738 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -607.789118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836987 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.007 local terms energy: -171.469893 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -51.108 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -566.837942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608968 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.348 local terms energy: -149.123717 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.550 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.368713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675731 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.240 local terms energy: -164.564792 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.182129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462256 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.002 local terms energy: -149.428833 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -526.133597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859027 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -148.722 Base-Backbone interact. energy: 1.111 local terms energy: -139.956271 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -39.379 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -544.263874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712168 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -147.511 Base-Backbone interact. energy: 1.597 local terms energy: -139.076566 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -513.947403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449659 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -142.487 Base-Backbone interact. energy: 0.512 local terms energy: -130.475166 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -519.267085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174347 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -144.220 Base-Backbone interact. energy: 0.172 local terms energy: -125.534074 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -40.483 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -505.552641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764834 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.640 local terms energy: -117.677749 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -478.277478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577992 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.272 local terms energy: -127.204705 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.635556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040840 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.157 local terms energy: -168.959171 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -563.863865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259203 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.572 local terms energy: -144.030078 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -590.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303620 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.253 local terms energy: -162.371733 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -578.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077989 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.042 local terms energy: -160.902856 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -562.048841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392403 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -156.258 Base-Backbone interact. energy: 0.053 local terms energy: -141.615076 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -525.571646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932753 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.190 local terms energy: -140.751930 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -509.795087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.903193 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.670 local terms energy: -134.098672 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -39.988 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -519.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408968 (E_RNA) where: Base-Base interactions energy: -386.645 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.474 local terms energy: -135.289326 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -497.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625964 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.130 local terms energy: -126.111041 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -485.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.831210 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.147 local terms energy: -118.310301 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.746548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884696 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.797873 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -568.945369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199399 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.877 local terms energy: -149.548306 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -39.376 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -589.995525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337283 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.042 local terms energy: -153.044737 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210548 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.610128 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -573.640982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753055 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -158.198 Base-Backbone interact. energy: 2.240 local terms energy: -146.237068 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -42.060 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -515.536005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990880 (E_RNA) where: Base-Base interactions energy: -375.280 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.534 local terms energy: -141.177235 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.932 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.401031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489747 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.094 local terms energy: -131.976749 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -36.602 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: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -510.340774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.340774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.404700 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -131.626 Base-Backbone interact. energy: 0.346 local terms energy: -142.080422 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -473.074245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.074245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.767361 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -136.137 Base-Backbone interact. energy: 0.588 local terms energy: -117.947424 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -491.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977659 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -139.811 Base-Backbone interact. energy: -2.224 local terms energy: -141.321577 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -599.839531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085577 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.000 local terms energy: -164.053688 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.828 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -562.542807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281107 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.159 local terms energy: -145.503007 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -579.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558174 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.002 local terms energy: -155.608948 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -594.783725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107675 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.402 local terms energy: -161.629592 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -529.983177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044214 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -139.355 Base-Backbone interact. energy: 2.754 local terms energy: -136.656361 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.736 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -553.819142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969235 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -149.859 Base-Backbone interact. energy: 0.024 local terms energy: -142.789541 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -41.179 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -527.292439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854299 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -143.367 Base-Backbone interact. energy: 2.850 local terms energy: -138.112272 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -505.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212266 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.169 local terms energy: -135.286709 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -507.238300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.549292 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -138.948 Base-Backbone interact. energy: -1.003 local terms energy: -132.734319 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -485.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311393 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.571 local terms energy: -124.244930 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.657810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.856504 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.224159 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.178398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757936 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -164.869 Base-Backbone interact. energy: 1.640 local terms energy: -157.566495 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -559.277959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720041 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.405 local terms energy: -147.534042 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.824 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -584.769354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218468 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.005 local terms energy: -151.207204 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -543.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.161184 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -154.228 Base-Backbone interact. energy: 2.419 local terms energy: -140.247344 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -558.328695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234625 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -151.466 Base-Backbone interact. energy: 3.334 local terms energy: -145.860061 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.500 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: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -514.318972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229472 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.807 local terms energy: -141.282593 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -523.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260074 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.658 local terms energy: -125.934288 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -485.465543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.465543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464563 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -129.618 Base-Backbone interact. energy: 1.126 local terms energy: -138.710027 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 3.999 (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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -471.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835775 (E_RNA) where: Base-Base interactions energy: -357.873 where: short stacking energy: -120.189 Base-Backbone interact. energy: 0.690 local terms energy: -115.964342 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -584.447534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913105 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.002 local terms energy: -163.955427 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -593.246069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434057 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -162.089697 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -597.889865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130759 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.002 local terms energy: -163.701666 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -552.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307901 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.415 local terms energy: -139.043717 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -36.635 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -556.047018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541278 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -154.743 Base-Backbone interact. energy: 0.602 local terms energy: -134.282793 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -41.695 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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -530.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884941 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.942 local terms energy: -143.628703 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -524.620781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397255 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.173 local terms energy: -138.690793 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -507.781254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511734 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -146.980 Base-Backbone interact. energy: 1.456 local terms energy: -129.653061 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -484.159769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561775 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -127.203 Base-Backbone interact. energy: 0.661 local terms energy: -139.874415 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -491.185156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722071 (E_RNA) where: Base-Base interactions energy: -383.035 where: short stacking energy: -142.299 Base-Backbone interact. energy: -1.280 local terms energy: -108.406856 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -581.580510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044604 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.020 local terms energy: -161.978959 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -600.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211142 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.001 local terms energy: -166.695513 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -51.446 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -587.412098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730098 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.004 local terms energy: -156.022036 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -558.132888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594189 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -152.933 Base-Backbone interact. energy: 2.316 local terms energy: -140.425723 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -545.726493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428952 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.678 local terms energy: -132.373034 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -40.745 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -525.289087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.927228 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -141.198 Base-Backbone interact. energy: 8.177 local terms energy: -147.561971 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -526.668491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.668491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011588 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -148.019 Base-Backbone interact. energy: 2.747 local terms energy: -131.484566 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -492.916738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.421519 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.109 local terms energy: -127.629647 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -502.775517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.775517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838054 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.176 local terms energy: -128.763399 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -39.420 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: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -480.333795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.333795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.948155 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.785 local terms energy: -118.463225 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.473427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805576 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.000 local terms energy: -168.286008 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -577.380326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607131 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -156.795 Base-Backbone interact. energy: 1.056 local terms energy: -152.752693 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.052315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450817 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.003 local terms energy: -154.162242 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.399 (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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -566.415737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826049 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -151.785 Base-Backbone interact. energy: 10.541 local terms energy: -152.960413 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -537.559489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.559489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202753 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.921 local terms energy: -144.694716 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -552.973465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318876 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.590 local terms energy: -151.224581 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -530.768885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.768885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299394 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.420 local terms energy: -143.972557 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -509.610360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.719420 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.213 local terms energy: -131.725241 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -508.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.949541 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.622 local terms energy: -127.261286 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -494.314952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235732 (E_RNA) where: Base-Base interactions energy: -360.702 where: short stacking energy: -130.954 Base-Backbone interact. energy: -1.691 local terms energy: -136.842972 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -599.074684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225958 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.182 local terms energy: -164.359195 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.676434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934303 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.011 local terms energy: -157.430215 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.258 (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: 399 Temperature: 1.000000 Total energy: -573.202805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668439 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.709 local terms energy: -154.343081 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -550.715305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572289 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.811 local terms energy: -146.032332 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -42.160 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -537.641523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595090 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -140.655 Base-Backbone interact. energy: 0.522 local terms energy: -139.507766 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -528.192700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.285805 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.881 local terms energy: -147.390216 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.671 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -544.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537583 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -155.663 Base-Backbone interact. energy: 3.468 local terms energy: -138.783548 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -509.832173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667955 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.026 local terms energy: -122.113859 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -502.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.264465 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.550 local terms energy: -140.593399 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -501.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944381 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -143.432 Base-Backbone interact. energy: -1.060 local terms energy: -127.399671 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -597.645904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780356 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.042 local terms energy: -163.174132 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.981 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: 400 Temperature: 0.950000 Total energy: -595.727246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791186 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.873368 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -567.472369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694094 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.147 local terms energy: -139.456453 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -573.261633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929021 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.046 local terms energy: -156.006387 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.667 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -546.371019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216581 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.303 local terms energy: -148.504611 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -522.888236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.801076 (E_RNA) where: Base-Base interactions energy: -385.313 where: short stacking energy: -134.635 Base-Backbone interact. energy: -1.311 local terms energy: -141.177353 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 4.913 (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: 400 Temperature: 1.200000 Total energy: -503.963291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.963291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324395 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -141.009 Base-Backbone interact. energy: 0.036 local terms energy: -135.335423 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 3.361 (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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -516.123068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.224789 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -146.806 Base-Backbone interact. energy: 0.898 local terms energy: -129.956698 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -40.542 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -510.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689653 (E_RNA) where: Base-Base interactions energy: -383.234 where: short stacking energy: -141.400 Base-Backbone interact. energy: 3.181 local terms energy: -132.636495 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -36.136 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -500.408580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.408580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828956 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.297 local terms energy: -139.303514 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -595.931123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472159 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.000 local terms energy: -163.085517 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.205 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: 401 Temperature: 0.950000 Total energy: -591.990992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183828 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.014 local terms energy: -160.993998 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -571.461307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735849 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -157.288 Base-Backbone interact. energy: 2.325 local terms energy: -149.675192 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -570.462219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574092 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -145.203566 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -532.723028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.723028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267308 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -141.270 Base-Backbone interact. energy: 2.786 local terms energy: -144.539786 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.779 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -529.403030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201080 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.778 local terms energy: -142.930504 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -506.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.200474 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.217 local terms energy: -134.163103 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -513.851588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.924083 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -141.218 Base-Backbone interact. energy: -1.077 local terms energy: -130.866091 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -512.044746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402053 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.229 local terms energy: -123.998917 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -485.366608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911908 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -136.912 Base-Backbone interact. energy: 1.073 local terms energy: -127.547517 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -601.054841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333336 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.084 local terms energy: -161.662604 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.970 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.484310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.961472 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.000 local terms energy: -162.195824 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.734 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -580.371655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658199 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.003 local terms energy: -146.948590 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -560.542709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936115 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -152.462 Base-Backbone interact. energy: 1.725 local terms energy: -144.907819 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -41.703 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: 402 Temperature: 1.100000 Total energy: -537.795932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.944285 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -147.993 Base-Backbone interact. energy: 0.142 local terms energy: -145.867330 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -514.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446049 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.986 local terms energy: -133.269995 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -514.579209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732381 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -139.870 Base-Backbone interact. energy: -1.538 local terms energy: -140.576548 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -485.491774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.491774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.779979 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -139.594 Base-Backbone interact. energy: 0.084 local terms energy: -133.018483 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -501.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.168326 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -142.568 Base-Backbone interact. energy: 0.731 local terms energy: -122.852051 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.266 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -489.784647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668818 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -133.548 Base-Backbone interact. energy: 0.855 local terms energy: -112.126014 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.398899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032229 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.041 local terms energy: -168.720054 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.611 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -575.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370323 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.016 local terms energy: -151.744211 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -603.800418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918346 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.002 local terms energy: -164.965557 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -555.232148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538739 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.381 local terms energy: -143.294452 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -534.105519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.162048 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.093 local terms energy: -140.269335 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.584 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -526.117006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.006877 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -151.035 Base-Backbone interact. energy: 5.597 local terms energy: -124.793759 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.604 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -508.244151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.244151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858874 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.442 local terms energy: -127.807874 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.325633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.325633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703249 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -142.661 Base-Backbone interact. energy: 5.260 local terms energy: -131.960563 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.627 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -511.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198178 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -146.808 Base-Backbone interact. energy: 2.799 local terms energy: -134.637209 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -500.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979235 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.088 local terms energy: -134.500124 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.630 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109119 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.156 local terms energy: -158.383872 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -583.999512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644511 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -154.970587 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419401 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.340049 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -558.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215565 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.006 local terms energy: -154.740784 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -42.819 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -543.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728704 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -152.050 Base-Backbone interact. energy: -1.076 local terms energy: -140.607213 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 2.714 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -526.443722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873403 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -146.254 Base-Backbone interact. energy: 0.048 local terms energy: -137.919122 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.084 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -505.512069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647662 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.067 local terms energy: -136.886738 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -508.987150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.987150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.773772 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -142.085 Base-Backbone interact. energy: 0.956 local terms energy: -128.673082 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -504.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215408 (E_RNA) where: Base-Base interactions energy: -375.672 where: short stacking energy: -136.619 Base-Backbone interact. energy: -1.249 local terms energy: -129.294717 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -465.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203727 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -132.088 Base-Backbone interact. energy: -0.449 local terms energy: -113.210307 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995093 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -166.816721 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.327953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.844699 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.002 local terms energy: -166.015447 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -574.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366295 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.002 local terms energy: -147.991156 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.527 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -544.721453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520976 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -141.431 Base-Backbone interact. energy: 0.182 local terms energy: -145.068803 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -41.309 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -550.749666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063008 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -148.775 Base-Backbone interact. energy: 2.502 local terms energy: -148.002779 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -41.744 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -547.548228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784922 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.920 local terms energy: -145.963681 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -38.414 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -510.059545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050847 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.256 local terms energy: -123.920361 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -517.108516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.485345 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -147.557 Base-Backbone interact. energy: 1.603 local terms energy: -137.124857 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.377 (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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -502.638991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.638991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819171 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -141.034 Base-Backbone interact. energy: -1.097 local terms energy: -133.808937 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -472.239139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.014037 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.626 local terms energy: -123.183202 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033951 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.238 local terms energy: -162.627809 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.852 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.591307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676908 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.001 local terms energy: -155.854734 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -550.066550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675210 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -149.456 Base-Backbone interact. energy: 0.277 local terms energy: -149.466757 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -39.764 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.497835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793503 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.000 local terms energy: -145.582297 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -555.155211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408038 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -150.150 Base-Backbone interact. energy: 2.604 local terms energy: -141.032464 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -516.626273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.626273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129907 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -134.438 Base-Backbone interact. energy: 2.016 local terms energy: -131.307087 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -502.580759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443948 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -136.289 Base-Backbone interact. energy: 0.312 local terms energy: -138.626877 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -521.729637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369645 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.268 local terms energy: -138.865441 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -496.045215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241104 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.058 local terms energy: -126.983852 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -507.152736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379957 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -146.604 Base-Backbone interact. energy: 2.123 local terms energy: -122.153469 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.261682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545724 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.280 local terms energy: -168.085939 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -599.202627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299983 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.631092 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.105 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: 407 Temperature: 1.000000 Total energy: -564.259616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211086 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.765 local terms energy: -146.300097 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -39.144 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -578.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288938 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -167.426 Base-Backbone interact. energy: 0.695 local terms energy: -150.435746 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -559.962096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314623 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -153.940 Base-Backbone interact. energy: 0.934 local terms energy: -144.624843 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.056 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -532.854633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.854633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.609654 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.361 local terms energy: -146.753808 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 3.755 (S_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: 407 Temperature: 1.200000 Total energy: -488.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928390 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -142.729 Base-Backbone interact. energy: 0.848 local terms energy: -112.515385 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356782 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.187 local terms energy: -142.003000 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -37.354 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -480.699451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.941846 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.500 local terms energy: -129.306877 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -486.597567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.837568 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -135.365 Base-Backbone interact. energy: 0.954 local terms energy: -120.413721 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -594.483173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943013 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.001 local terms energy: -158.003168 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.726250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777226 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.049 local terms energy: -155.475572 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -52.427 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: 408 Temperature: 1.000000 Total energy: -573.676338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928814 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.044821 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -556.328651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919953 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -152.647 Base-Backbone interact. energy: 5.508 local terms energy: -154.123297 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -42.404 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: 408 Temperature: 1.100000 Total energy: -550.461035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131897 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -154.882 Base-Backbone interact. energy: 1.428 local terms energy: -138.651522 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -534.733019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304838 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -143.324 Base-Backbone interact. energy: 1.458 local terms energy: -144.453903 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 1.572 (S_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: 408 Temperature: 1.200000 Total energy: -516.505735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.090634 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.201 local terms energy: -133.905909 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.123 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -507.560201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.560201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938623 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.095 local terms energy: -137.908319 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -481.801144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941439 (E_RNA) where: Base-Base interactions energy: -361.479 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.221 local terms energy: -132.009560 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -489.642060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.642060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973737 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.722 local terms energy: -129.134616 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237814 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -172.094473 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.900 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: 409 Temperature: 0.950000 Total energy: -593.002926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130124 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.003 local terms energy: -156.935958 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.710 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.342536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716958 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.013 local terms energy: -145.134627 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -560.297902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754035 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.295 local terms energy: -143.847052 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -42.132 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -544.539602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073378 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -150.978 Base-Backbone interact. energy: 4.061 local terms energy: -139.796094 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -523.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548907 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.111 local terms energy: -134.896410 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -35.938 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -511.208413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053601 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.635 local terms energy: -128.683782 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -493.680958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859003 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.228 local terms energy: -120.875058 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -493.731459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594336 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.975 local terms energy: -116.578852 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -475.630113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645158 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.554 local terms energy: -111.434507 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -606.514453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760015 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.000 local terms energy: -169.954880 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.511 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: 410 Temperature: 0.950000 Total energy: -593.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635759 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.000 local terms energy: -154.780061 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.406 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: 410 Temperature: 1.000000 Total energy: -593.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141912 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.001 local terms energy: -155.482347 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -568.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472255 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.981 local terms energy: -148.145000 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.053 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -546.172552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541180 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -157.421 Base-Backbone interact. energy: 1.423 local terms energy: -130.181854 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -516.210089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.210089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472267 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -136.662 Base-Backbone interact. energy: -1.019 local terms energy: -138.385314 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -36.300 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -525.681712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.681712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417472 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -133.281 Base-Backbone interact. energy: -0.411 local terms energy: -148.476422 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -505.875302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463458 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -137.547 Base-Backbone interact. energy: 6.259 local terms energy: -136.610142 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -495.615616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.566450 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -130.903 Base-Backbone interact. energy: 1.452 local terms energy: -133.068996 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 3.951 (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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -502.411138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695441 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -131.303 Base-Backbone interact. energy: 1.061 local terms energy: -133.629273 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.462801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563750 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -161.108224 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -588.141080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529554 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.001 local terms energy: -153.351218 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.801293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097976 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.589 local terms energy: -159.263380 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.647 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -549.455941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621980 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -147.893 Base-Backbone interact. energy: 0.175 local terms energy: -147.865266 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -42.790 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.412672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655139 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -146.835 Base-Backbone interact. energy: 1.124 local terms energy: -143.360595 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.167 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -528.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287761 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -140.748 Base-Backbone interact. energy: -1.491 local terms energy: -137.385327 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -36.738 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: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -510.562718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.024236 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.491 local terms energy: -140.213212 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.808 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -508.871656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114446 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -136.323 Base-Backbone interact. energy: 0.812 local terms energy: -144.644489 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -485.495802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205102 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -143.206 Base-Backbone interact. energy: 1.375 local terms energy: -123.436211 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -485.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498454 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -129.715 Base-Backbone interact. energy: 1.208 local terms energy: -122.900235 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -592.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621730 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.002 local terms energy: -161.927644 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -585.865713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099628 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -149.673345 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.709991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829661 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.003 local terms energy: -166.780594 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.401 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -565.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246163 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -152.007 Base-Backbone interact. energy: 0.508 local terms energy: -153.494053 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.867 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -536.113479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.113479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693359 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -138.865 Base-Backbone interact. energy: -1.109 local terms energy: -138.666601 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -36.589 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -531.150311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144126 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -143.038 Base-Backbone interact. energy: 0.808 local terms energy: -137.257482 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.427 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -507.167106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890729 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -141.385 Base-Backbone interact. energy: 0.423 local terms energy: -123.062515 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -494.166947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780504 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.279 local terms energy: -121.348902 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -31.791 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -495.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978375 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.106 local terms energy: -119.144428 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -477.708590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.353345 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.166 local terms energy: -125.625339 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -597.069177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147954 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.085 local terms energy: -159.045266 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.279839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.279839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376374 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.041 local terms energy: -162.666433 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.197 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -586.321643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498306 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.001 local terms energy: -161.888523 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -565.651767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475120 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -157.929 Base-Backbone interact. energy: 1.808 local terms energy: -148.421502 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -41.722 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -532.790179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700095 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.402 local terms energy: -131.893874 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -523.014153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847916 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -146.800 Base-Backbone interact. energy: 1.167 local terms energy: -131.230464 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -518.626780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792980 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -142.647 Base-Backbone interact. energy: 1.026 local terms energy: -138.325635 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.207 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -496.096182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804546 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.143 local terms energy: -134.942176 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -485.356248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907157 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.290 local terms energy: -130.268385 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -488.947957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.947957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533582 (E_RNA) where: Base-Base interactions energy: -360.101 where: short stacking energy: -136.534 Base-Backbone interact. energy: 0.661 local terms energy: -133.779136 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -603.823649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037363 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.239 local terms energy: -163.735100 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.250 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: 414 Temperature: 0.950000 Total energy: -586.733349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054033 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.078 local terms energy: -164.474193 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -594.273691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314031 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.042 local terms energy: -157.824483 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -558.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497566 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -147.467 Base-Backbone interact. energy: -1.014 local terms energy: -149.584933 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -40.752 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -541.056069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793613 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.332 local terms energy: -139.396646 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -531.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394042 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.383 local terms energy: -136.901948 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -520.925652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182637 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -137.583 Base-Backbone interact. energy: 0.140 local terms energy: -133.417230 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.809 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -491.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415508 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.714 local terms energy: -127.980521 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -35.188 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -491.651123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.651123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164839 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.409 local terms energy: -124.834349 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -38.722 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -471.785438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562521 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -130.483 Base-Backbone interact. energy: 3.554 local terms energy: -118.687576 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.653945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126223 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.585820 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -592.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715691 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.142411 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -571.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848405 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.348 local terms energy: -159.443039 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -565.817236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703794 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -156.644 Base-Backbone interact. energy: 0.522 local terms energy: -137.941601 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -546.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029655 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -148.937 Base-Backbone interact. energy: 1.212 local terms energy: -141.910385 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -532.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516722 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.388 local terms energy: -140.948649 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.510 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -517.141900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227934 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.279 local terms energy: -138.017740 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -497.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.131127 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -134.426 Base-Backbone interact. energy: 0.670 local terms energy: -131.404522 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -478.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478548 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -131.645 Base-Backbone interact. energy: -3.942 local terms energy: -123.105566 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -465.052151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.052151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.986207 (E_RNA) where: Base-Base interactions energy: -351.780 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.410 local terms energy: -113.795540 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -31.216 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869610 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.156 local terms energy: -173.194659 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.908848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019683 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.854 local terms energy: -157.251759 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -564.175455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356372 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -150.564 Base-Backbone interact. energy: 1.754 local terms energy: -151.844087 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.888786 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.249298 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -531.341832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153527 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -141.461 Base-Backbone interact. energy: 2.447 local terms energy: -139.209965 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.187 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -539.106686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321034 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -150.398 Base-Backbone interact. energy: -1.036 local terms energy: -143.138486 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -497.353617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035623 (E_RNA) where: Base-Base interactions energy: -376.982 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.016 local terms energy: -124.068929 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -509.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944663 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -143.927 Base-Backbone interact. energy: 1.414 local terms energy: -132.789340 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.870 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -471.240552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.240552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522334 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.065 local terms energy: -126.790016 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -467.491799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.902261 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.388 local terms energy: -128.039220 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -604.214074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322186 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.000 local terms energy: -164.107629 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350142 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -158.018 Base-Backbone interact. energy: 3.880 local terms energy: -149.946835 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -586.005576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248189 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -156.320057 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -552.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683536 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.682 local terms energy: -140.298191 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -568.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163673 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.697 local terms energy: -150.930651 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -527.277776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.629027 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.318 local terms energy: -130.109881 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -491.243731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.243731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.089281 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -143.376 Base-Backbone interact. energy: 0.010 local terms energy: -124.107525 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -513.678526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.678526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.839439 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.172 local terms energy: -126.012100 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -36.497 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -501.808412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.815657 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.329 local terms energy: -123.145298 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -38.533 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -479.571802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656675 (E_RNA) where: Base-Base interactions energy: -354.839 where: short stacking energy: -127.224 Base-Backbone interact. energy: -1.149 local terms energy: -128.668229 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -604.277619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516077 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.575 local terms energy: -164.808120 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -568.857055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046736 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -158.363 Base-Backbone interact. energy: 0.839 local terms energy: -140.421875 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.157948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518665 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.539749 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -554.428417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790704 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -146.331 Base-Backbone interact. energy: 0.909 local terms energy: -150.440387 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -573.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242791 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.212 local terms energy: -148.246072 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -47.622 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -530.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929289 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.193 local terms energy: -147.425671 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -509.540425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365856 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -131.568 Base-Backbone interact. energy: 1.490 local terms energy: -149.982451 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 2.825 (S_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: 418 Temperature: 1.250000 Total energy: -479.928922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.928922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.277799 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -140.824 Base-Backbone interact. energy: 2.700 local terms energy: -125.899155 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -490.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749538 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.586 local terms energy: -129.359217 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -472.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019884 (E_RNA) where: Base-Base interactions energy: -352.487 where: short stacking energy: -135.469 Base-Backbone interact. energy: -1.521 local terms energy: -121.011905 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -600.922864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.922864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986824 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.000 local terms energy: -162.649613 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.197724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310463 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.589441 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -573.612843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931166 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.001 local terms energy: -152.833159 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -584.003162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231103 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.259138 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -555.042133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822088 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.376 local terms energy: -140.843389 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -42.968 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -536.121447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.822193 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -146.315 Base-Backbone interact. energy: -1.040 local terms energy: -138.937568 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -37.970 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -522.500835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.500835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564299 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.323 local terms energy: -132.514144 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -39.582 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -506.762284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.762284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.893942 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.332 local terms energy: -134.657159 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -505.374921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601926 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -140.719 Base-Backbone interact. energy: -1.120 local terms energy: -127.292384 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -474.905904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816679 (E_RNA) where: Base-Base interactions energy: -356.129 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.275 local terms energy: -122.412071 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -604.362536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506258 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.091694 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.713 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: 420 Temperature: 0.950000 Total energy: -602.092867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638357 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.657 local terms energy: -169.793343 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -562.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435115 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.475 local terms energy: -149.399655 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249101 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.042 local terms energy: -141.474372 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -551.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662119 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -148.302 Base-Backbone interact. energy: -1.214 local terms energy: -136.499635 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -538.437172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.496893 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -149.872 Base-Backbone interact. energy: 0.603 local terms energy: -132.079179 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -514.353474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215721 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.798 local terms energy: -133.139009 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -37.374 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: 420 Temperature: 1.250000 Total energy: -484.977094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.977094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.257214 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.299 local terms energy: -130.591048 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -34.560 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -503.727087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.164464 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.168 local terms energy: -124.878776 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.897 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -477.748065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293856 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.371 local terms energy: -130.144142 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.616700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674951 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.330 local terms energy: -166.690092 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -591.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540083 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.280 local terms energy: -154.035924 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -560.776064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380273 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.049 local terms energy: -142.375649 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.846569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027674 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.007 local terms energy: -159.286476 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -542.351666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.351666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032103 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.533 local terms energy: -137.155682 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -39.576 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -531.502475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.905195 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.172 local terms energy: -139.624931 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -514.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139427 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -144.589 Base-Backbone interact. energy: 2.732 local terms energy: -129.219728 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.080 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -485.158314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.257560 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -126.533 Base-Backbone interact. energy: 1.058 local terms energy: -125.351756 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -32.778 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -487.751326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.751326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993760 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.478 local terms energy: -123.359211 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 4.242 (S_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: 421 Temperature: 1.350000 Total energy: -483.088322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.088322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381823 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.423 local terms energy: -111.619416 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -597.408706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597303 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.654406 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.574991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308676 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.279 local terms energy: -155.784992 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -595.212290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448761 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.864906 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.270 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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -559.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743247 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -150.338 Base-Backbone interact. energy: 1.415 local terms energy: -151.978970 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -42.659 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -543.807381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052884 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -147.724 Base-Backbone interact. energy: 1.195 local terms energy: -142.463305 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -524.696244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626929 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -137.303 Base-Backbone interact. energy: 1.847 local terms energy: -137.874603 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -525.144885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.144885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001642 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.507 local terms energy: -121.619353 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -38.901 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -520.712333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923810 (E_RNA) where: Base-Base interactions energy: -372.633 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.636 local terms energy: -148.654896 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -482.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902350 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -138.931 Base-Backbone interact. energy: 5.686 local terms energy: -129.172057 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.318 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -471.902574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827378 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -138.951 Base-Backbone interact. energy: 1.107 local terms energy: -110.462691 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 4.925 (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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.961692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104923 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.156 local terms energy: -167.394482 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.633 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -590.604852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803264 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.005 local terms energy: -163.435470 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -589.394798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532793 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.122 local terms energy: -154.779700 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -550.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293961 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.025 local terms energy: -152.219909 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -552.402228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910528 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -145.269 Base-Backbone interact. energy: 0.510 local terms energy: -147.044919 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -37.849 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -530.838660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236192 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.204 local terms energy: -139.364512 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -525.162900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.162900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421038 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -138.633 Base-Backbone interact. energy: 1.386 local terms energy: -147.682062 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -41.544 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -488.053444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.006808 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.975 local terms energy: -133.214460 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -469.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.809403 (E_RNA) where: Base-Base interactions energy: -350.774 where: short stacking energy: -123.456 Base-Backbone interact. energy: 1.291 local terms energy: -122.327232 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -35.229 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -477.624854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.624854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066631 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.424 local terms energy: -112.850309 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779022 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.041 local terms energy: -160.420871 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -602.182698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801846 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -169.034790 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -587.184338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256971 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.001 local terms energy: -153.795967 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -563.873097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926639 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.017 local terms energy: -149.616596 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -537.431559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.431559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603354 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -152.438 Base-Backbone interact. energy: 1.363 local terms energy: -122.791015 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -542.876988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756955 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -146.337 Base-Backbone interact. energy: 0.376 local terms energy: -142.289268 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -41.131 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -479.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.467739 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.656 local terms energy: -133.837414 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -36.547 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -515.545929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.465216 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.976 local terms energy: -129.603479 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -500.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462985 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.331 local terms energy: -127.436269 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.156 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -461.379662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.379662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510271 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.351 local terms energy: -125.131808 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -609.611809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689151 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.004 local terms energy: -162.443309 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.202949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550651 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.000 local terms energy: -171.183811 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462831 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -163.086049 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -551.489066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625085 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.042 local terms energy: -140.174725 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -42.554 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -530.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840128 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -144.605 Base-Backbone interact. energy: 1.219 local terms energy: -141.508808 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -528.720488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623532 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -151.575 Base-Backbone interact. energy: 1.670 local terms energy: -127.644136 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -40.824 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -494.223301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082299 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -127.400 Base-Backbone interact. energy: 4.388 local terms energy: -131.683068 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -32.073 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -492.990822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541586 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.272 local terms energy: -130.296567 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -515.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463174 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.439 local terms energy: -132.847269 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -479.010654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850433 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.088 local terms energy: -124.037068 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.496853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979223 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -159.153795 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.058 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -598.720037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243228 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.042 local terms energy: -158.821114 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -591.602338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841454 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.000 local terms energy: -160.912787 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -553.797700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139349 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.156 local terms energy: -138.866435 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -540.005689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.005689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687313 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.169 local terms energy: -147.083014 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -531.132366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.132366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154349 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -150.384 Base-Backbone interact. energy: -1.041 local terms energy: -132.090638 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.465 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -501.088775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616347 (E_RNA) where: Base-Base interactions energy: -363.285 where: short stacking energy: -130.909 Base-Backbone interact. energy: 0.017 local terms energy: -140.347544 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.702 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -498.764569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180086 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.746 local terms energy: -126.701275 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -37.694 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -479.053440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.053440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.046899 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.201 local terms energy: -123.383577 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -34.416 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -499.995151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.995151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.581527 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -128.090 Base-Backbone interact. energy: -1.260 local terms energy: -133.061168 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702555 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -164.795422 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -589.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888636 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.000 local terms energy: -160.524580 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -589.003046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408760 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.165 local terms energy: -151.929647 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -551.823624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532372 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -155.464 Base-Backbone interact. energy: 1.082 local terms energy: -145.088225 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -42.047 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -530.245667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.245667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321622 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -141.657 Base-Backbone interact. energy: 2.053 local terms energy: -142.239667 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -513.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395384 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.272 local terms energy: -134.983230 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.140 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -521.823107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674857 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.565 local terms energy: -129.684034 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -509.749480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154057 (E_RNA) where: Base-Base interactions energy: -375.636 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.931 local terms energy: -133.586868 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -39.428 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -480.735058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.159995 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -130.267 Base-Backbone interact. energy: -1.199 local terms energy: -131.518609 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -496.044753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.985847 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -142.683 Base-Backbone interact. energy: 0.795 local terms energy: -121.939564 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -36.787 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -602.336644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649181 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.002 local terms energy: -160.300684 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.050 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -593.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737729 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.003 local terms energy: -165.965786 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.612084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746762 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.362693 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -550.040857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459656 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -156.360 Base-Backbone interact. energy: 2.199 local terms energy: -140.733643 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -41.155 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -530.949780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038914 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.576 local terms energy: -129.975699 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.417 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -509.375091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061549 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -141.278 Base-Backbone interact. energy: 1.332 local terms energy: -138.477733 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.320 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -531.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586911 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -147.378 Base-Backbone interact. energy: 4.243 local terms energy: -134.325443 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -39.069 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -514.446347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.788773 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -142.306 Base-Backbone interact. energy: 3.489 local terms energy: -133.259076 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -41.570 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: 428 Temperature: 1.300000 Total energy: -524.287194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.422805 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.428 local terms energy: -139.768312 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -38.623 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -469.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859411 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.179 local terms energy: -119.333463 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.649196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735118 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.240 local terms energy: -159.293980 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.892 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.646030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767971 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.160024 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.361 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.416766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989664 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.587 local terms energy: -163.498453 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -542.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011026 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.131 local terms energy: -148.158828 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.084 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -555.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.721305 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -148.860 Base-Backbone interact. energy: 1.127 local terms energy: -143.336726 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -529.991106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701434 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -146.027 Base-Backbone interact. energy: 3.851 local terms energy: -144.477810 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -497.126565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273732 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -128.670 Base-Backbone interact. energy: -1.006 local terms energy: -139.361065 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -512.465845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.465845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241973 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.591 local terms energy: -119.209736 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -502.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.804826 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.021 local terms energy: -134.988578 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 4.500 (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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -471.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.854623 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.738 local terms energy: -122.665096 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -608.144917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.252432 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -174.553151 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -589.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544593 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.008 local terms energy: -152.066676 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -592.852530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217993 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.002 local terms energy: -156.097939 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -51.203 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: 430 Temperature: 1.050000 Total energy: -547.177804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824224 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -151.867 Base-Backbone interact. energy: 2.382 local terms energy: -141.417983 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -525.128266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490059 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -143.118 Base-Backbone interact. energy: 1.712 local terms energy: -138.110607 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -552.275844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765970 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -147.421 Base-Backbone interact. energy: 0.373 local terms energy: -149.583520 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -506.860356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.860356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682229 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.265 local terms energy: -132.758274 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.315 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -506.350227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.278288 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -134.347 Base-Backbone interact. energy: 1.242 local terms energy: -131.814412 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -500.240858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957358 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -133.542 Base-Backbone interact. energy: 1.993 local terms energy: -132.188689 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -487.666583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172203 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -130.504 Base-Backbone interact. energy: 1.607 local terms energy: -132.381693 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.645021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753574 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.239 local terms energy: -171.626991 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.948772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089100 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.000 local terms energy: -154.841924 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -590.856969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979702 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.003 local terms energy: -155.138592 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -541.903885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575757 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -144.160 Base-Backbone interact. energy: 0.216 local terms energy: -135.409661 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.354 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -528.128322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.128322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061494 (E_RNA) where: Base-Base interactions energy: -387.393 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.239 local terms energy: -142.429588 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -517.457377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.601510 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.152 local terms energy: -135.013378 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -528.862782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081125 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -142.925 Base-Backbone interact. energy: 3.523 local terms energy: -127.313298 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -42.692 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -517.622512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.808780 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -137.827 Base-Backbone interact. energy: 0.888 local terms energy: -132.310466 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -501.496460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504675 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -132.232 Base-Backbone interact. energy: 3.415 local terms energy: -136.695174 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.580 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: 431 Temperature: 1.350000 Total energy: -512.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643004 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -140.642 Base-Backbone interact. energy: -1.673 local terms energy: -121.165594 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.067313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142041 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.286 local terms energy: -160.933446 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.348 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.305714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483080 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.002 local terms energy: -163.439053 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.193 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -591.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476721 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.001 local terms energy: -154.133229 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -544.324017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688520 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -151.508 Base-Backbone interact. energy: 0.247 local terms energy: -136.934769 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.544 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: 432 Temperature: 1.100000 Total energy: -540.549709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354270 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -144.934 Base-Backbone interact. energy: 0.239 local terms energy: -144.466897 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -520.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640828 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -141.141 Base-Backbone interact. energy: 1.143 local terms energy: -138.695092 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -539.270128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.270128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722965 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -145.327 Base-Backbone interact. energy: 2.320 local terms energy: -136.193945 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -510.853440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928415 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.838 local terms energy: -130.019220 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -38.345 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -493.803314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.803314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.721954 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -127.544 Base-Backbone interact. energy: 0.120 local terms energy: -138.180304 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.123 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -468.982464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.982464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.453197 (E_RNA) where: Base-Base interactions energy: -340.345 where: short stacking energy: -125.755 Base-Backbone interact. energy: -1.040 local terms energy: -130.068290 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578781 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -163.893267 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -597.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.658632 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.005 local terms energy: -162.446846 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989959 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.000 local terms energy: -159.119764 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -554.371043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.371043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694756 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.042 local terms energy: -137.002005 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -539.879761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.879761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358995 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -153.828 Base-Backbone interact. energy: 0.266 local terms energy: -136.554523 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -42.663 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: 433 Temperature: 1.150000 Total energy: -543.576479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027407 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.220 local terms energy: -137.673435 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.034 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -514.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805698 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.078 local terms energy: -136.861594 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -524.052321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709576 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -141.699 Base-Backbone interact. energy: 1.201 local terms energy: -142.254090 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -503.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437555 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.222 local terms energy: -130.278456 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -467.538268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.538268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.329622 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.238 local terms energy: -111.889183 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -36.215 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.540788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636973 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -163.579009 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.896 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -598.865178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.349866 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.165 local terms energy: -156.464543 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.719481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883011 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -163.650019 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -555.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916080 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -150.091 Base-Backbone interact. energy: 1.734 local terms energy: -141.590669 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -543.080305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508579 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -144.072 Base-Backbone interact. energy: 0.770 local terms energy: -143.436474 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -519.482282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970889 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.783 local terms energy: -140.244763 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -522.246319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588451 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -141.517 Base-Backbone interact. energy: -1.559 local terms energy: -143.937677 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.781 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -503.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031305 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.338 local terms energy: -119.381838 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -491.314912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.314912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304998 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -130.557 Base-Backbone interact. energy: 3.006 local terms energy: -128.952516 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. 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: -488.954457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042033 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.620 local terms energy: -130.339867 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.835972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227730 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -156.930828 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.469632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772188 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -163.700 Base-Backbone interact. energy: -1.110 local terms energy: -164.511126 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.911429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014889 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.003 local terms energy: -152.532677 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -544.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569244 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -147.430 Base-Backbone interact. energy: 1.563 local terms energy: -129.714824 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -39.607 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -535.507373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962969 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -146.528 Base-Backbone interact. energy: 2.339 local terms energy: -139.816693 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -524.578383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.798031 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -141.689 Base-Backbone interact. energy: 0.125 local terms energy: -136.800670 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -510.649175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898547 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -140.491 Base-Backbone interact. energy: -1.006 local terms energy: -134.544204 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -513.540235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.540235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.205187 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -140.908 Base-Backbone interact. energy: 2.927 local terms energy: -139.442975 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -497.526849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774916 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.050 local terms energy: -132.611704 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.320 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -493.320294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.320294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631738 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -139.962 Base-Backbone interact. energy: -1.220 local terms energy: -124.865169 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -601.431092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577574 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.848068 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -600.234087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444053 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.003 local terms energy: -158.966785 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.468 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.342915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590566 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.165 local terms energy: -164.341476 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -561.792168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966798 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -154.432 Base-Backbone interact. energy: 1.345 local terms energy: -148.658564 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -530.128639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066938 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -146.844 Base-Backbone interact. energy: 0.245 local terms energy: -139.475322 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -539.631581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.631581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.051223 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.762 local terms energy: -138.957831 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -509.358300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229215 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -136.489 Base-Backbone interact. energy: 0.635 local terms energy: -140.670262 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -521.279961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593838 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -143.374 Base-Backbone interact. energy: 1.357 local terms energy: -128.644845 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -37.817 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -495.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940491 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -134.113 Base-Backbone interact. energy: 6.017 local terms energy: -140.884944 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -492.283989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.534522 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -132.603 Base-Backbone interact. energy: 2.185 local terms energy: -134.639284 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.304843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571090 (E_RNA) where: Base-Base interactions energy: -436.418 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.004 local terms energy: -171.187417 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -589.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962207 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.002 local terms energy: -162.178956 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.816522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062501 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.000 local terms energy: -161.599140 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -565.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173886 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -150.758 Base-Backbone interact. energy: 6.782 local terms energy: -144.496949 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -531.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090942 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -153.950 Base-Backbone interact. energy: 2.179 local terms energy: -141.506230 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -38.100 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -540.469189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918917 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -145.789 Base-Backbone interact. energy: 1.798 local terms energy: -142.165363 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -41.744 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: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -504.056960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.056960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.296396 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -139.036 Base-Backbone interact. energy: 1.892 local terms energy: -128.840288 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -517.937839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828947 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.310 local terms energy: -132.738086 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -35.565 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -492.989066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.989066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029786 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.423 local terms energy: -136.381187 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.903 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -487.353211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867611 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -130.835 Base-Backbone interact. energy: 0.822 local terms energy: -123.966993 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -598.150290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337491 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -161.540937 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.938 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: 438 Temperature: 0.950000 Total energy: -600.289905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608776 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.214 local terms energy: -162.001082 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134349 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.047 local terms energy: -157.096239 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -565.996085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104331 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -156.449 Base-Backbone interact. energy: 6.254 local terms energy: -141.574637 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -550.035249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563404 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.280 local terms energy: -147.541081 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -514.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431065 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -150.155 Base-Backbone interact. energy: 0.906 local terms energy: -128.239741 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -520.193718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694229 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -147.309 Base-Backbone interact. energy: 1.050 local terms energy: -135.528354 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 2.501 (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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -515.733970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.077580 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -142.372 Base-Backbone interact. energy: 1.498 local terms energy: -126.036848 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -37.455 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -501.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877870 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -133.318 Base-Backbone interact. energy: -1.147 local terms energy: -138.013289 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -493.561303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.561303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004261 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -134.709 Base-Backbone interact. energy: -1.164 local terms energy: -119.746985 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -35.689 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: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.151229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376450 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.158 local terms energy: -172.875666 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.871560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999325 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.005 local terms energy: -153.948754 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.589 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -602.608921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769771 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.242 local terms energy: -165.474869 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.894991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.595513 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -153.206 Base-Backbone interact. energy: 0.125 local terms energy: -143.015471 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -544.115562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606715 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.040 local terms energy: -145.348007 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -524.959494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.959494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188431 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -147.112 Base-Backbone interact. energy: -1.054 local terms energy: -136.782631 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -514.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817084 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -146.277 Base-Backbone interact. energy: -1.221 local terms energy: -124.589908 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -499.767081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333573 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.424 local terms energy: -129.325220 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -486.488781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375790 (E_RNA) where: Base-Base interactions energy: -371.247 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.204 local terms energy: -115.925125 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -503.474468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923833 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -141.919 Base-Backbone interact. energy: 0.466 local terms energy: -120.289231 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598816 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.013 local terms energy: -167.707269 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -597.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373463 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.041 local terms energy: -169.728509 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441779 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.049 local terms energy: -157.995272 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -569.164246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662352 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.332 local terms energy: -153.710324 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -43.726 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -534.982317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530063 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -140.338 Base-Backbone interact. energy: 3.046 local terms energy: -147.420841 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.749628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298314 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.043 local terms energy: -139.518368 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -518.448553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.224176 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.354 local terms energy: -124.952432 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -37.309 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: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -508.617425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.617425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917836 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -143.601 Base-Backbone interact. energy: 1.985 local terms energy: -126.865389 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -524.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.300036 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.166 local terms energy: -131.549408 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -494.281259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586224 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -135.937 Base-Backbone interact. energy: 0.007 local terms energy: -128.017674 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -40.314 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.422874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.744151 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.004 local terms energy: -164.973508 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.668 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: 441 Temperature: 0.950000 Total energy: -600.812110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988656 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.002 local terms energy: -172.209612 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157088 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.508271 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -566.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586506 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -158.126 Base-Backbone interact. energy: 1.680 local terms energy: -145.076367 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -541.049003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323630 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.753 local terms energy: -144.836817 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.497 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -531.160405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842756 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -150.344 Base-Backbone interact. energy: 2.804 local terms energy: -138.773713 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -41.655 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -511.214131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616326 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.244 local terms energy: -139.883752 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.883 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -509.638806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.638806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473916 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -137.198 Base-Backbone interact. energy: 0.147 local terms energy: -135.956124 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -508.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.551942 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -137.701 Base-Backbone interact. energy: 0.868 local terms energy: -126.478014 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.953 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -498.840103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819916 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.861 local terms energy: -124.846087 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.851 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -611.223922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268714 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.004 local terms energy: -163.584879 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -595.852885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954931 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.002 local terms energy: -165.439624 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.503707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751434 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.535358 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -559.775623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407261 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.219 local terms energy: -149.213979 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -557.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201936 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -153.262 Base-Backbone interact. energy: 1.383 local terms energy: -141.741883 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -538.396064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036648 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.285 local terms energy: -138.858763 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.667 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -512.581145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186667 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.977 local terms energy: -131.387615 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -35.699 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -501.777546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.777546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141189 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -135.118 Base-Backbone interact. energy: 6.541 local terms energy: -132.092806 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -502.429449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512304 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -125.926 Base-Backbone interact. energy: -1.432 local terms energy: -136.342003 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 7.083 (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: 442 Temperature: 1.350000 Total energy: -477.285438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024858 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.847 local terms energy: -115.866270 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.222678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276008 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.000 local terms energy: -164.090001 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.196422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232710 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.443 local terms energy: -157.471215 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -593.010621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490305 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.002 local terms energy: -156.973512 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -561.947498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818111 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.526 local terms energy: -150.218547 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -563.565974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719829 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -152.646 Base-Backbone interact. energy: 3.045 local terms energy: -148.460073 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -526.382640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.382640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149368 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -142.304 Base-Backbone interact. energy: -1.030 local terms energy: -132.682042 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -511.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676505 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -141.948 Base-Backbone interact. energy: 0.209 local terms energy: -137.498401 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -502.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110529 (E_RNA) where: Base-Base interactions energy: -371.132 where: short stacking energy: -131.920 Base-Backbone interact. energy: -1.054 local terms energy: -131.317163 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -497.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866832 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.918 local terms energy: -142.577910 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -491.992377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.992377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581210 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -129.348 Base-Backbone interact. energy: 5.259 local terms energy: -131.724769 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_90-308fa1f0_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.793986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019883 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.001 local terms energy: -159.901190 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.978 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.686529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089416 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.002 local terms energy: -175.776198 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -577.510992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859728 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.543 local terms energy: -154.185932 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216974 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.211 local terms energy: -163.867437 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -540.202859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069433 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -140.952 Base-Backbone interact. energy: -1.635 local terms energy: -139.970687 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -550.585212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230006 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -149.736 Base-Backbone interact. energy: 0.222 local terms energy: -149.659201 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -513.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302930 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.194 local terms energy: -135.810611 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -515.749063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.749063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405547 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.197 local terms energy: -128.054440 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -496.659643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113659 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.156 local terms energy: -126.525814 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -39.372 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -493.408730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202555 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.039 local terms energy: -118.267530 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE