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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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/H103-8babfb7e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H103-8babfb7e/inputs/seq.fa: 2 curr_seq: _UAGCUGGGAUUAUAGGCAUGC_ curr_seq: _GCAUGCCUAUAAUCCCAGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCUGGGAUUAUAGGCAUGC chainId: B, chainSeq: GCAUGCCUAUAAUCCCAGCUA 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: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 647.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858143 (E_RNA) where: Base-Base interactions energy: -6.478 where: short stacking energy: -6.478 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -394.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.263743 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -89.544 Base-Backbone interact. energy: 0.051 local terms energy: -109.711790 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.354 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -376.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.240911 (E_RNA) where: Base-Base interactions energy: -280.029 where: short stacking energy: -98.767 Base-Backbone interact. energy: -0.169 local terms energy: -107.450746 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -359.688672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.688672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.900817 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.886 local terms energy: -114.750033 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 15.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -339.126660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851128 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.253 local terms energy: -106.722214 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -331.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245010 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.239 local terms energy: -98.737925 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -365.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832425 (E_RNA) where: Base-Base interactions energy: -273.327 where: short stacking energy: -96.818 Base-Backbone interact. energy: 0.437 local terms energy: -100.941913 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -306.304405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.079229 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.729 local terms energy: -109.052115 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 17.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -300.036420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.080314 (E_RNA) where: Base-Base interactions energy: -232.521 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.705 local terms energy: -85.854292 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 19.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -241.845537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.790045 (E_RNA) where: Base-Base interactions energy: -171.536 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.860 local terms energy: -93.394614 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 23.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -222.374550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.374550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.622514 (E_RNA) where: Base-Base interactions energy: -156.579 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.832 local terms energy: -90.906658 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 25.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -415.622390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.622390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.910169 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -95.006 Base-Backbone interact. energy: -0.347 local terms energy: -112.078707 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -412.439932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.439932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.845376 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -99.998 Base-Backbone interact. energy: -0.246 local terms energy: -109.832674 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -415.490430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.490430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499152 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.467 local terms energy: -120.914688 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -363.176278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.400363 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.923 local terms energy: -109.827915 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.945617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.945617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.908246 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.710 local terms energy: -99.855843 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -428.764402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.764402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.128148 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.120 local terms energy: -107.983738 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -324.675543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.675543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.358129 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.286 local terms energy: -92.733913 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 10.683 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -316.164387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.164387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575251 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.153 local terms energy: -109.661993 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -312.391624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.391624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.113750 (E_RNA) where: Base-Base interactions energy: -230.008 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.488 local terms energy: -94.224776 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 11.722 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -410.861392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633010 (E_RNA) where: Base-Base interactions energy: -307.329 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.306 local terms energy: -111.308379 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -467.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769707 (E_RNA) where: Base-Base interactions energy: -340.053 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.666 local terms energy: -129.050288 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -415.965996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.965996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.768715 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -106.982 Base-Backbone interact. energy: 0.879 local terms energy: -104.227181 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -437.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.101213 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.744 local terms energy: -129.689113 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -384.551702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821523 (E_RNA) where: Base-Base interactions energy: -274.351 where: short stacking energy: -95.708 Base-Backbone interact. energy: -0.736 local terms energy: -122.293648 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -461.511149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.430659 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.052 local terms energy: -114.629316 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -382.588578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.588578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426976 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -96.161 Base-Backbone interact. energy: 0.093 local terms energy: -87.843993 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -337.926112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.926112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.689979 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.140 local terms energy: -95.615878 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -393.370688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.497196 (E_RNA) where: Base-Base interactions energy: -299.817 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.292 local terms energy: -103.388016 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -423.522339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.529027 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.362 local terms energy: -114.447268 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -298.483401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.483401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415825 (E_RNA) where: Base-Base interactions energy: -219.401 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.532 local terms energy: -101.482599 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 22.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -463.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.025183 (E_RNA) where: Base-Base interactions energy: -338.917 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.911 local terms energy: -126.196719 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -26.941 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -482.523564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.741846 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -121.743 Base-Backbone interact. energy: -1.023 local terms energy: -136.699514 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 3.218 (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: 5 Temperature: 1.000000 Total energy: -422.055159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.055159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.219732 (E_RNA) where: Base-Base interactions energy: -317.391 where: short stacking energy: -100.966 Base-Backbone interact. energy: -0.707 local terms energy: -109.121913 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 5.165 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -486.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475519 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.323 local terms energy: -127.978177 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -410.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.817294 (E_RNA) where: Base-Base interactions energy: -310.660 where: short stacking energy: -109.768 Base-Backbone interact. energy: -1.047 local terms energy: -105.723178 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -419.436167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.436167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.673632 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.813 local terms energy: -91.888634 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -351.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.066214 (E_RNA) where: Base-Base interactions energy: -247.336 where: short stacking energy: -87.126 Base-Backbone interact. energy: -1.939 local terms energy: -118.791860 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 16.845 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -451.227408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.227408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943350 (E_RNA) where: Base-Base interactions energy: -342.662 where: short stacking energy: -122.142 Base-Backbone interact. energy: 0.258 local terms energy: -113.827450 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -353.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.262401 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.092 local terms energy: -121.774834 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -378.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.620721 (E_RNA) where: Base-Base interactions energy: -280.992 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.795 local terms energy: -110.833528 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 14.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -491.225972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.817739 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.731 local terms energy: -135.465696 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -470.733222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.733222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.366619 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -111.974 Base-Backbone interact. energy: 0.385 local terms energy: -128.622027 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -479.438977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.438977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.118018 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.145 local terms energy: -135.273704 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -433.643911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.643911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.626103 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.610 local terms energy: -111.947469 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -443.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.568805 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.139 local terms energy: -129.433699 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -423.835723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.835723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.746703 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.993 local terms energy: -114.633818 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -476.742027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.128020 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.369 local terms energy: -128.509734 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -357.048812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.048812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.786989 (E_RNA) where: Base-Base interactions energy: -262.967 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.035 local terms energy: -105.795710 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -448.511598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.116451 (E_RNA) where: Base-Base interactions energy: -336.204 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.061 local terms energy: -116.850577 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -416.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.768500 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.366 local terms energy: -109.408434 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -486.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783767 (E_RNA) where: Base-Base interactions energy: -360.728 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.842 local terms energy: -128.214167 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -495.275115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348475 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.214 local terms energy: -136.863302 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -458.382735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.011153 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.370 local terms energy: -124.723663 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 6.628 (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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -474.159551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.159551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457980 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.047 local terms energy: -119.205654 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -27.052 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -439.195015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.412577 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.303 local terms energy: -112.431137 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -483.424980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733757 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.327 local terms energy: -128.943848 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -433.929170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.929170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696044 (E_RNA) where: Base-Base interactions energy: -324.476 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.470 local terms energy: -118.891065 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -477.600857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.600857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.143224 (E_RNA) where: Base-Base interactions energy: -356.349 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.006 local terms energy: -123.788274 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -444.935233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.743345 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.401 local terms energy: -116.481081 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 8.808 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -401.623871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.623871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387450 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -119.400 Base-Backbone interact. energy: 0.643 local terms energy: -127.294288 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -506.498159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.498159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155860 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.136 local terms energy: -134.073588 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -494.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809341 (E_RNA) where: Base-Base interactions energy: -371.347 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.749 local terms energy: -124.713352 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -26.456 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -476.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525917 (E_RNA) where: Base-Base interactions energy: -355.814 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.649 local terms energy: -126.062681 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 5.897 (S_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: 8 Temperature: 1.050000 Total energy: -457.569984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.569984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.233136 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.097 local terms energy: -134.341590 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -485.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035351 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.991 local terms energy: -134.031740 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -441.168417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.168417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688813 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.446 local terms energy: -89.513678 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -491.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408675 (E_RNA) where: Base-Base interactions energy: -375.101 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.654 local terms energy: -118.653749 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.335271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.785832 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.110 local terms energy: -110.712749 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 7.451 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -481.577248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973274 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -137.817 Base-Backbone interact. energy: 0.217 local terms energy: -126.886571 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -403.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.650191 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.548 local terms energy: -104.604643 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -25.166 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -501.332529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693592 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -129.845 Base-Backbone interact. energy: -0.150 local terms energy: -131.521398 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.825 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -529.048531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596681 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.159 local terms energy: -136.040253 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -463.843691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.843691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904812 (E_RNA) where: Base-Base interactions energy: -338.225 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.514 local terms energy: -134.119184 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -493.194063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159486 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.373 local terms energy: -138.111278 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -471.811779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.228680 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.314 local terms energy: -118.612685 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -509.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102243 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.097 local terms energy: -126.132219 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -34.524 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -419.109518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.409008 (E_RNA) where: Base-Base interactions energy: -321.610 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.185 local terms energy: -102.614200 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 5.299 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -493.809069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158590 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -134.820 Base-Backbone interact. energy: 0.286 local terms energy: -127.032114 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -411.590280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.590280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.289560 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.106 local terms energy: -114.044403 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 8.699 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -382.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795656 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -100.387 Base-Backbone interact. energy: -0.219 local terms energy: -117.847221 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -536.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194146 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.066 local terms energy: -138.930326 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -34.967 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -524.548306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119157 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.029 local terms energy: -130.696239 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -474.428876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.485113 (E_RNA) where: Base-Base interactions energy: -345.395 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.023 local terms energy: -135.389505 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -500.811408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.201068 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.004 local terms energy: -142.348469 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -506.451779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807546 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.044 local terms energy: -129.832800 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -476.965302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423951 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -123.052 Base-Backbone interact. energy: 0.447 local terms energy: -125.666483 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -28.144 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -509.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.369294 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.227 local terms energy: -147.156235 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -420.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.380805 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.160 local terms energy: -99.551776 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -451.245734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.245734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.046796 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -124.824 Base-Backbone interact. energy: -1.070 local terms energy: -125.803601 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 10.801 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.186695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.827233 (E_RNA) where: Base-Base interactions energy: -289.571 where: short stacking energy: -113.191 Base-Backbone interact. energy: -1.998 local terms energy: -119.151349 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -546.149554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520195 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.126 local terms energy: -132.682301 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -521.149676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273399 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.106 local terms energy: -134.255454 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.228984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330619 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -126.095 Base-Backbone interact. energy: 1.039 local terms energy: -127.723134 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -497.956009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.956009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.573464 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.966 local terms energy: -144.575559 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 9.617 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -514.955256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173244 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.021 local terms energy: -144.160522 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -537.199208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609359 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.469 local terms energy: -138.234096 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -456.718515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.170055 (E_RNA) where: Base-Base interactions energy: -344.565 where: short stacking energy: -129.874 Base-Backbone interact. energy: 2.875 local terms energy: -119.479784 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -451.414150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.304593 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -124.575 Base-Backbone interact. energy: -1.155 local terms energy: -118.660418 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -437.473127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.012039 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.015 local terms energy: -110.912526 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -417.751193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.751193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716983 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -114.939 Base-Backbone interact. energy: -1.005 local terms energy: -123.691720 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -546.837680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829632 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.551 local terms energy: -145.112257 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -533.718027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.718027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415483 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.505 local terms energy: -137.942200 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -513.784498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452261 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.541 local terms energy: -144.497936 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -489.851459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902850 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.593 local terms energy: -128.392725 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 3.051 (S_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: 12 Temperature: 1.100000 Total energy: -514.433189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.433189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825426 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.303 local terms energy: -122.862596 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.800 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -525.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510937 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -149.628 Base-Backbone interact. energy: 0.347 local terms energy: -124.297503 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -44.292 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -460.497143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.497143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915390 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.052 local terms energy: -110.310206 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 9.418 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -476.062636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.062636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.355626 (E_RNA) where: Base-Base interactions energy: -351.588 where: short stacking energy: -126.524 Base-Backbone interact. energy: 0.113 local terms energy: -128.880897 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 4.293 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -451.754521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.125032 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.408 local terms energy: -127.031041 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -410.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.428167 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.451 local terms energy: -112.099545 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -543.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290098 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.188 local terms energy: -139.291348 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 3.238 (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: 13 Temperature: 0.950000 Total energy: -534.438517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379050 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -142.000 Base-Backbone interact. energy: 1.535 local terms energy: -134.195494 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -37.164 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -515.888003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.323822 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.871 local terms energy: -140.170079 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.200 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -513.709696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907600 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -145.615 Base-Backbone interact. energy: 5.994 local terms energy: -135.007394 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -459.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.180221 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.081 local terms energy: -121.634793 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -530.652162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818589 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -141.493 Base-Backbone interact. energy: 0.140 local terms energy: -135.209867 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -480.748092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.748092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013845 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -129.331 Base-Backbone interact. energy: 5.156 local terms energy: -133.215014 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 10.266 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -467.030776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164983 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.973 local terms energy: -124.580017 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.446 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -466.738818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.738818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.235015 (E_RNA) where: Base-Base interactions energy: -354.584 where: short stacking energy: -131.531 Base-Backbone interact. energy: 2.373 local terms energy: -116.023289 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -430.100036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.100036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.561953 (E_RNA) where: Base-Base interactions energy: -329.282 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.358 local terms energy: -106.922579 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -550.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550210 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.651 local terms energy: -144.084380 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.896051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.630188 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.817 local terms energy: -133.431948 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 2.734 (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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -531.669886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233680 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.029 local terms energy: -139.378536 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -507.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181386 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -139.479 Base-Backbone interact. energy: -1.205 local terms energy: -138.205679 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 4.630 (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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -543.699085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257266 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.603 local terms energy: -145.250386 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -453.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164111 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.394 local terms energy: -113.645563 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -478.815891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.909822 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -133.507 Base-Backbone interact. energy: 0.823 local terms energy: -128.064659 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -469.698582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.216019 (E_RNA) where: Base-Base interactions energy: -349.669 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.490 local terms energy: -129.057314 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -439.139666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.139666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.312985 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -128.043 Base-Backbone interact. energy: 3.154 local terms energy: -112.774132 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -486.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207468 (E_RNA) where: Base-Base interactions energy: -353.466 where: short stacking energy: -126.587 Base-Backbone interact. energy: 0.214 local terms energy: -136.956094 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -550.104211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896318 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.028 local terms energy: -153.779387 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -40.275 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -542.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377790 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.691 local terms energy: -140.914713 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.210 (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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -509.624334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010127 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -142.694 Base-Backbone interact. energy: 0.496 local terms energy: -142.745100 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -541.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584059 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.003 local terms energy: -134.965112 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -497.025993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.025993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945529 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.472 local terms energy: -148.631529 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 13.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -523.384612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062819 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.647 local terms energy: -129.206594 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -450.366388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.366388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.963161 (E_RNA) where: Base-Base interactions energy: -349.880 where: short stacking energy: -124.466 Base-Backbone interact. energy: 0.363 local terms energy: -108.446258 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.190070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827620 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.832 local terms energy: -129.951138 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -471.444607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454678 (E_RNA) where: Base-Base interactions energy: -358.712 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.297 local terms energy: -122.446163 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -471.512276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.512276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.251156 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -126.716 Base-Backbone interact. energy: 1.311 local terms energy: -114.127060 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -555.947417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657937 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.059 local terms energy: -144.635986 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.811 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -530.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690823 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -142.946 Base-Backbone interact. energy: 0.599 local terms energy: -139.257712 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -37.131 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -558.065622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.065622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354535 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.002 local terms energy: -146.916327 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -518.041360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340776 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -141.025 Base-Backbone interact. energy: 2.097 local terms energy: -145.358927 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -550.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680006 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.004 local terms energy: -142.710634 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -492.787173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865001 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -130.994 Base-Backbone interact. energy: -1.365 local terms energy: -137.614408 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -444.510159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.510159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.500836 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.052 local terms energy: -110.751054 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -435.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.504771 (E_RNA) where: Base-Base interactions energy: -337.649 where: short stacking energy: -126.747 Base-Backbone interact. energy: 5.967 local terms energy: -108.821955 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -475.819132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652854 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.103 local terms energy: -130.830081 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 6.834 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -476.913677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.316978 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.157 local terms energy: -113.849464 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.879271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.884154 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.074 local terms energy: -136.290006 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -556.125325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171313 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.003 local terms energy: -131.737226 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.466683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885718 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.176 local terms energy: -132.461098 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -566.186346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475020 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.000 local terms energy: -150.471259 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -498.295723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202548 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.017 local terms energy: -135.202901 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -492.079250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200772 (E_RNA) where: Base-Base interactions energy: -360.025 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.198 local terms energy: -138.978154 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -434.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.984171 (E_RNA) where: Base-Base interactions energy: -319.356 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.016 local terms energy: -123.612585 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -490.707685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428011 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.338 local terms energy: -134.122129 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -35.492 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -447.161489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.161489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.641217 (E_RNA) where: Base-Base interactions energy: -325.003 where: short stacking energy: -128.634 Base-Backbone interact. energy: 2.276 local terms energy: -135.914529 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -455.895653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.665573 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.265 local terms energy: -118.198839 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -549.664230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159519 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.078 local terms energy: -149.370982 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -565.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830104 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.041 local terms energy: -147.196790 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -583.845064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129929 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.165 local terms energy: -154.657994 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -520.552975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168197 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -143.615 Base-Backbone interact. energy: 1.179 local terms energy: -139.458577 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -501.143347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646768 (E_RNA) where: Base-Base interactions energy: -369.171 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.265 local terms energy: -136.210843 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -498.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589488 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.084 local terms energy: -135.958906 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -33.697 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -488.401950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.401950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318549 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.338 local terms energy: -131.893588 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -429.195852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.195852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.385628 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -115.534 Base-Backbone interact. energy: 1.208 local terms energy: -121.484105 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 9.190 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -441.764315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.764315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.100275 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -126.512 Base-Backbone interact. energy: -0.864 local terms energy: -121.316377 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -402.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.598928 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -107.121 Base-Backbone interact. energy: 3.420 local terms energy: -113.750493 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 14.217 (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: 19 Temperature: 0.900000 Total energy: -553.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934446 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.046 local terms energy: -152.865234 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 2.577 (S_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: 19 Temperature: 0.950000 Total energy: -583.101834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599578 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.017 local terms energy: -155.059889 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -554.340689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702736 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.016 local terms energy: -138.214238 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -528.780459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.780459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002780 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.081 local terms energy: -136.849646 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754824 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.892 local terms energy: -137.900341 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 7.869 (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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -495.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823065 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -137.056 Base-Backbone interact. energy: 1.256 local terms energy: -129.338144 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -471.067083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.583510 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.271 local terms energy: -120.024032 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -449.682707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.682707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.539142 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.984 local terms energy: -113.771667 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 3.856 (S_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: 19 Temperature: 1.300000 Total energy: -455.229919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.229919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.775670 (E_RNA) where: Base-Base interactions energy: -332.320 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.783 local terms energy: -128.702913 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -450.073455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.073455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.354746 (E_RNA) where: Base-Base interactions energy: -325.313 where: short stacking energy: -123.408 Base-Backbone interact. energy: 0.349 local terms energy: -133.390168 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 8.281 (S_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: 20 Temperature: 0.900000 Total energy: -589.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080153 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.002 local terms energy: -149.345550 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -541.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769329 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.046 local terms energy: -138.010658 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -562.398055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715300 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.099 local terms energy: -152.902812 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -529.768891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.133076 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.134 local terms energy: -127.112359 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -486.300701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227088 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.581 local terms energy: -133.719797 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -513.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.996172 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -132.962 Base-Backbone interact. energy: 0.952 local terms energy: -133.157485 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674222 (E_RNA) where: Base-Base interactions energy: -358.361 where: short stacking energy: -136.449 Base-Backbone interact. energy: 2.294 local terms energy: -121.306005 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -431.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.176826 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -120.063 Base-Backbone interact. energy: 2.465 local terms energy: -122.924337 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -463.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389456 (E_RNA) where: Base-Base interactions energy: -351.216 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.309 local terms energy: -118.865109 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 7.156 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -424.076708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.076708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731911 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.702 local terms energy: -122.720596 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -596.841200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944347 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.043 local terms energy: -159.746212 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -568.264539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725586 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.040 local terms energy: -141.917183 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -539.677724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050288 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.013 local terms energy: -134.941473 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -39.690 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.973659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.269482 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.513 local terms energy: -139.919251 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.395 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -495.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135038 (E_RNA) where: Base-Base interactions energy: -367.199 where: short stacking energy: -143.523 Base-Backbone interact. energy: 1.041 local terms energy: -141.277573 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -529.474020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.474020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306904 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -143.547 Base-Backbone interact. energy: 0.273 local terms energy: -129.492572 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -477.005106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466699 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.362 local terms energy: -123.305232 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -463.982718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.982718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550454 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.107 local terms energy: -121.822873 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -406.486296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.486296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147228 (E_RNA) where: Base-Base interactions energy: -296.480 where: short stacking energy: -113.338 Base-Backbone interact. energy: 0.967 local terms energy: -118.635031 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 7.661 (S_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: 21 Temperature: 1.350000 Total energy: -431.022773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.319086 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.981 local terms energy: -119.958229 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -601.596154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659929 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.000 local terms energy: -161.221896 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.607 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -572.380695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569588 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.143 local terms energy: -146.068228 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -44.885 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: 22 Temperature: 1.000000 Total energy: -524.524143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.524143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505835 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -141.769 Base-Backbone interact. energy: 0.047 local terms energy: -133.629932 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -522.353348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545893 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -144.137 Base-Backbone interact. energy: 0.629 local terms energy: -132.657288 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.572 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -522.957329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.957329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576589 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -142.224 Base-Backbone interact. energy: 1.478 local terms energy: -139.835535 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -485.194156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232387 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -138.823 Base-Backbone interact. energy: 0.792 local terms energy: -126.719214 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -469.059786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.059786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038442 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.263 local terms energy: -120.127609 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -473.841107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.841107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.577661 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.007 local terms energy: -118.882450 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -439.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164493 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -124.181 Base-Backbone interact. energy: 0.155 local terms energy: -124.765047 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 6.017 (S_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: 22 Temperature: 1.350000 Total energy: -405.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.471974 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.956 local terms energy: -121.175859 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 6.661 (S_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: 23 Temperature: 0.900000 Total energy: -592.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871087 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.122 local terms energy: -159.872679 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -581.601519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521303 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.098 local terms energy: -163.789473 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.639 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -534.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000199 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -149.241 Base-Backbone interact. energy: 0.853 local terms energy: -143.395632 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -537.252043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.932582 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.459 local terms energy: -142.236275 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -522.191031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.191031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.241657 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.630 local terms energy: -144.960749 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -485.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488227 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.426 local terms energy: -130.952747 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -483.705208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808463 (E_RNA) where: Base-Base interactions energy: -357.274 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.075 local terms energy: -131.459205 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -455.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.758585 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.728 local terms energy: -123.360212 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 6.167 (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: 23 Temperature: 1.300000 Total energy: -478.074294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773610 (E_RNA) where: Base-Base interactions energy: -353.319 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.581 local terms energy: -130.035210 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.655 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -410.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.670502 (E_RNA) where: Base-Base interactions energy: -314.191 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.473 local terms energy: -102.006944 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -602.781125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156321 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.002 local terms energy: -166.213869 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -49.176 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -583.468008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.604015 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.118 local terms energy: -152.350870 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.309 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -522.015869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.877761 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.601 local terms energy: -135.151660 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.480746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060757 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -145.683 Base-Backbone interact. energy: 0.853 local terms energy: -151.407230 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -504.508644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135215 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -139.510 Base-Backbone interact. energy: 1.623 local terms energy: -137.261294 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -498.899536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710581 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -135.633 Base-Backbone interact. energy: 0.532 local terms energy: -131.366452 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -492.745491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.745491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271107 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -141.708 Base-Backbone interact. energy: 1.224 local terms energy: -112.524755 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.773002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.773002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735932 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.674 local terms energy: -127.141462 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.151716 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.450 local terms energy: -127.066800 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 8.213 (S_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: 24 Temperature: 1.350000 Total energy: -419.493491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.493491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.473773 (E_RNA) where: Base-Base interactions energy: -317.313 where: short stacking energy: -122.866 Base-Backbone interact. energy: 1.962 local terms energy: -112.122562 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 7.980 (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: 25 Temperature: 0.900000 Total energy: -601.990066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223843 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.041 local terms energy: -165.287847 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -580.649450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899232 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.236 local terms energy: -159.354468 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.414017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119603 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.156 local terms energy: -138.776864 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238795 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -144.254 Base-Backbone interact. energy: -1.274 local terms energy: -140.752575 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -37.695 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: 25 Temperature: 1.100000 Total energy: -512.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216626 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -140.009 Base-Backbone interact. energy: -1.184 local terms energy: -137.845003 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -500.453878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724019 (E_RNA) where: Base-Base interactions energy: -366.324 where: short stacking energy: -137.473 Base-Backbone interact. energy: -1.053 local terms energy: -136.347274 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -476.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420824 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.350 local terms energy: -122.518284 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -466.879322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.165881 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.460 local terms energy: -133.400672 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -466.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.693882 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -125.757 Base-Backbone interact. energy: 0.534 local terms energy: -127.962434 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 7.089 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -417.755285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.771838 (E_RNA) where: Base-Base interactions energy: -324.215 where: short stacking energy: -119.590 Base-Backbone interact. energy: -1.106 local terms energy: -100.451020 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -594.845370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042291 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.053 local terms energy: -161.497134 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991782 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.282 local terms energy: -163.069618 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -547.891548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.142912 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.809 local terms energy: -143.258305 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -38.774 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -526.289778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.858894 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -140.784 Base-Backbone interact. energy: 0.349 local terms energy: -133.036043 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -497.673624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627653 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -132.028 Base-Backbone interact. energy: -1.465 local terms energy: -128.555642 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -506.492116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120521 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.878 local terms energy: -143.653886 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -482.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.262808 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -130.204 Base-Backbone interact. energy: 0.686 local terms energy: -118.910834 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.471 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -485.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667143 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.117 local terms energy: -135.940002 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.109 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -450.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.794057 (E_RNA) where: Base-Base interactions energy: -330.639 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.825 local terms energy: -128.330191 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -422.097505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.097505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670405 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -115.462 Base-Backbone interact. energy: 1.131 local terms energy: -115.087881 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 9.573 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -598.473330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641133 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -159.111461 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -586.035043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289275 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.014 local terms energy: -159.833074 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -549.846716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065201 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.734 local terms energy: -155.862668 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -522.431893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487866 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -143.998 Base-Backbone interact. energy: 3.605 local terms energy: -135.381882 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.659 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.625138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.625138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.751686 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -141.260 Base-Backbone interact. energy: -1.245 local terms energy: -132.115612 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -510.649147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.149302 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -135.771 Base-Backbone interact. energy: 3.776 local terms energy: -135.397821 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -32.728 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -498.095550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.598771 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -132.452 Base-Backbone interact. energy: -0.379 local terms energy: -139.792493 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 4.503 (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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -487.352937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487321 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.175 local terms energy: -126.070651 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -34.553 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -468.328662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.907560 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -127.348 Base-Backbone interact. energy: 3.995 local terms energy: -125.203734 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -425.692129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.648587 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -115.654 Base-Backbone interact. energy: 1.278 local terms energy: -118.892073 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -603.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772954 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.128 local terms energy: -161.382782 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -587.255396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590247 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.256 local terms energy: -155.729324 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -45.857 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -549.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065175 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.417 local terms energy: -155.836949 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -515.719897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.719897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121455 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -141.802 Base-Backbone interact. energy: 0.153 local terms energy: -131.125600 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -32.025 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -517.504656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402471 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -131.487 Base-Backbone interact. energy: 1.758 local terms energy: -146.620350 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -516.111569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.111569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096709 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.485 local terms energy: -138.675159 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -500.468006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.468006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.983788 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -139.873 Base-Backbone interact. energy: 0.157 local terms energy: -123.211709 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -493.092083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.092083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653042 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.617 local terms energy: -134.428647 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -441.762852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.762852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.946392 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -115.825 Base-Backbone interact. energy: 1.116 local terms energy: -128.648019 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -441.074538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.936780 (E_RNA) where: Base-Base interactions energy: -321.102 where: short stacking energy: -119.578 Base-Backbone interact. energy: 0.012 local terms energy: -125.847552 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 5.862 (S_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: 29 Temperature: 0.900000 Total energy: -600.859319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948208 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.042 local terms energy: -169.610448 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -551.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.425994 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -144.221 Base-Backbone interact. energy: 0.823 local terms energy: -141.140711 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -39.987 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -570.379515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.145581 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.105 local terms energy: -150.573042 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -530.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.317048 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -144.687 Base-Backbone interact. energy: 0.226 local terms energy: -130.175383 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -512.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250911 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.166 local terms energy: -134.521148 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -524.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600940 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -136.805 Base-Backbone interact. energy: 0.644 local terms energy: -134.168189 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -500.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809196 (E_RNA) where: Base-Base interactions energy: -377.161 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.710 local terms energy: -126.358052 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.774 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -503.935717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752917 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -140.648 Base-Backbone interact. energy: 0.835 local terms energy: -137.575866 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -437.001469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.001469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.665968 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -116.724 Base-Backbone interact. energy: 0.034 local terms energy: -118.895045 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -453.845443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483394 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -125.811 Base-Backbone interact. energy: 0.212 local terms energy: -131.431695 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 12.638 (S_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: 30 Temperature: 0.900000 Total energy: -607.567516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903404 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.003 local terms energy: -166.275710 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -552.551656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131294 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.215 local terms energy: -149.422847 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -37.576 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -573.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524553 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.803 local terms energy: -150.654760 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -530.937623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213495 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.506 local terms energy: -129.835168 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -510.036847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730825 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.047 local terms energy: -130.145782 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -504.396437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325245 (E_RNA) where: Base-Base interactions energy: -372.153 where: short stacking energy: -139.588 Base-Backbone interact. energy: 0.357 local terms energy: -135.529668 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 2.929 (S_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: 30 Temperature: 1.200000 Total energy: -493.364576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187702 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -131.825 Base-Backbone interact. energy: -1.271 local terms energy: -143.683787 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -479.890167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421208 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -133.187 Base-Backbone interact. energy: 1.499 local terms energy: -128.659481 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -471.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474548 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -133.127 Base-Backbone interact. energy: 0.102 local terms energy: -119.269922 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -424.122673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.122673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.497979 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -110.294 Base-Backbone interact. energy: 0.356 local terms energy: -120.093954 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.246293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603743 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -157.457346 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -589.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969252 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.229 local terms energy: -162.435947 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -547.995296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203752 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -143.778 Base-Backbone interact. energy: -1.720 local terms energy: -146.897272 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -524.037642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420231 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.403 local terms energy: -134.823094 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.361160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.361160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697396 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.992 local terms energy: -138.787568 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 3.336 (S_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: 31 Temperature: 1.150000 Total energy: -509.861233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751638 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -143.558 Base-Backbone interact. energy: -1.379 local terms energy: -148.614811 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 9.890 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -510.206946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.131480 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.448 local terms energy: -134.293345 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -495.638772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.638772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.475101 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -135.763 Base-Backbone interact. energy: 0.379 local terms energy: -139.807851 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 4.836 (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: 31 Temperature: 1.300000 Total energy: -487.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575830 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.224 local terms energy: -133.900484 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -440.992613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.992613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.978573 (E_RNA) where: Base-Base interactions energy: -329.934 where: short stacking energy: -121.152 Base-Backbone interact. energy: 2.404 local terms energy: -114.447880 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -28.306 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: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534237 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.713089 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -576.725864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907006 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -151.386 Base-Backbone interact. energy: 0.105 local terms energy: -158.020692 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -561.349084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473352 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.702 local terms energy: -147.812076 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -516.378766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.378766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173553 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.595 local terms energy: -138.435873 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 2.795 (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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -505.407945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.295631 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -135.507 Base-Backbone interact. energy: -1.059 local terms energy: -144.145301 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -511.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944876 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.309 local terms energy: -126.896164 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -36.942 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -488.661416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559093 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -135.946 Base-Backbone interact. energy: 0.595 local terms energy: -129.741088 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -495.927864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.968732 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.383 local terms energy: -132.608874 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.948755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.948755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397562 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -123.184 Base-Backbone interact. energy: -1.381 local terms energy: -107.657634 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -502.616028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.175589 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.633 local terms energy: -113.261864 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -598.914515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931496 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.804308 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.017 (S_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: 33 Temperature: 0.950000 Total energy: -564.802329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.802329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.792185 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.034 local terms energy: -146.217523 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -568.339654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097531 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.786 local terms energy: -145.535773 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -513.978124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.978124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.479380 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.695 local terms energy: -139.428570 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 5.501 (S_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: -525.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443954 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -136.534 Base-Backbone interact. energy: 1.150 local terms energy: -145.570424 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -511.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282346 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.716 local terms energy: -121.810128 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.644 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -497.612001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.612001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.703582 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -131.190 Base-Backbone interact. energy: 1.589 local terms energy: -129.669390 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -503.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984952 (E_RNA) where: Base-Base interactions energy: -376.982 where: short stacking energy: -140.986 Base-Backbone interact. energy: 1.566 local terms energy: -129.568573 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.963 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: 33 Temperature: 1.300000 Total energy: -422.524765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.838282 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.473 local terms energy: -115.456388 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -510.101357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938494 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.223 local terms energy: -126.674100 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -603.802290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055907 (E_RNA) where: Base-Base interactions energy: -442.554 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.002 local terms energy: -161.543688 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.146 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -561.130320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292728 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.053 local terms energy: -145.256459 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -573.257341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546574 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.610 local terms energy: -153.778221 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -519.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594075 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -142.195 Base-Backbone interact. energy: -1.562 local terms energy: -147.596860 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.780046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823750 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -136.085 Base-Backbone interact. energy: 1.604 local terms energy: -140.238395 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -514.580964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055172 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -143.350 Base-Backbone interact. energy: 0.144 local terms energy: -134.312014 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.653 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -492.078963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857175 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.172 local terms energy: -136.736691 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -501.415726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.415726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.239464 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.150 local terms energy: -138.447579 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -506.039764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458814 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.378 local terms energy: -131.203813 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -38.898 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -445.988437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.836593 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -130.177 Base-Backbone interact. energy: 2.080 local terms energy: -114.515167 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -596.092524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395819 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.002 local terms energy: -161.402870 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -579.859703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195232 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.482 local terms energy: -155.073549 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -552.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316391 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.663 local terms energy: -136.592121 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.478 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -512.069548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.619925 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -140.576 Base-Backbone interact. energy: 0.788 local terms energy: -140.636557 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.905 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -530.273715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150978 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -142.963 Base-Backbone interact. energy: 0.859 local terms energy: -139.957273 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -35.237 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -484.180012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.292908 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -132.654 Base-Backbone interact. energy: -1.318 local terms energy: -129.126330 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -501.954433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.954433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554892 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -145.921 Base-Backbone interact. energy: -1.858 local terms energy: -131.828425 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -516.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498580 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.557 local terms energy: -124.869508 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -478.400975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959030 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.148 local terms energy: -115.361004 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -431.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.879208 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -110.538 Base-Backbone interact. energy: 0.465 local terms energy: -119.547762 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -27.576 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -602.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507208 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -167.628 Base-Backbone interact. energy: 1.053 local terms energy: -157.301421 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.020976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.261684 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.212 local terms energy: -152.919063 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -516.261781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.261781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048965 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.497 local terms energy: -139.041872 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 7.787 (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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -537.139663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992072 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.569 local terms energy: -138.874662 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -491.941594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.941594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950118 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.829 local terms energy: -141.926074 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -515.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837249 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -138.641 Base-Backbone interact. energy: 0.355 local terms energy: -133.193419 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -536.799620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069380 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.671 local terms energy: -135.699057 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -499.894439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.894439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103482 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.089 local terms energy: -136.139769 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -485.731981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799577 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.101 local terms energy: -131.087226 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -34.958 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -422.560386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.560386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.176561 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -114.596 Base-Backbone interact. energy: 1.187 local terms energy: -107.183139 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -8.958 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -605.000936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.383046 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.009 local terms energy: -170.143278 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -581.223428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432136 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.456 local terms energy: -163.685639 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -537.840457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550600 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -144.718 Base-Backbone interact. energy: 0.998 local terms energy: -152.448671 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -501.615288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414156 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.703 local terms energy: -138.410435 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -536.383137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423469 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -148.186 Base-Backbone interact. energy: 1.124 local terms energy: -145.496302 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -539.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805329 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -149.608 Base-Backbone interact. energy: 0.573 local terms energy: -138.277330 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -505.551538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868759 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -130.109 Base-Backbone interact. energy: 0.909 local terms energy: -136.348486 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -510.868077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046183 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -127.518 Base-Backbone interact. energy: 2.584 local terms energy: -134.978627 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.930 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -482.263603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.847342 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.426 local terms energy: -128.625443 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -435.312141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.555999 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.196 local terms energy: -113.808568 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -608.321149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763732 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.000 local terms energy: -162.551269 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -585.690759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102190 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -159.698 Base-Backbone interact. energy: 1.645 local terms energy: -157.181205 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -535.695437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.695437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840075 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -144.021 Base-Backbone interact. energy: -1.558 local terms energy: -143.340335 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 5.145 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -532.236759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.236759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170156 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.514 local terms energy: -135.873220 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -558.764175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182248 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.071 local terms energy: -155.120166 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.683939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336649 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.537 local terms energy: -142.567394 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -527.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557590 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -142.288 Base-Backbone interact. energy: 8.336 local terms energy: -147.801622 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -503.211421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073565 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.270 local terms energy: -130.451678 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -488.251969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.251969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.255344 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -124.591 Base-Backbone interact. energy: 1.355 local terms energy: -125.017462 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -412.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674032 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.127 local terms energy: -119.900736 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -618.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721502 (E_RNA) where: Base-Base interactions energy: -455.475 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.000 local terms energy: -163.246476 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -593.584121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631196 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.441 local terms energy: -152.125951 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.486 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -519.882913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739326 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.568 local terms energy: -153.519196 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -558.003006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181435 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.004 local terms energy: -139.371247 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -520.371188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791552 (E_RNA) where: Base-Base interactions energy: -382.886 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.492 local terms energy: -138.413303 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -39.277 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -534.821584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.821584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225470 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.535 local terms energy: -131.471651 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -512.604528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482527 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.885 local terms energy: -124.280136 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -512.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340073 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.165 local terms energy: -134.904962 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.270 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -488.391495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.391495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793506 (E_RNA) where: Base-Base interactions energy: -369.645 where: short stacking energy: -134.655 Base-Backbone interact. energy: 2.862 local terms energy: -123.010748 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -409.713012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.713012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247397 (E_RNA) where: Base-Base interactions energy: -311.605 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.248 local terms energy: -105.711479 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -596.412842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605578 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.431 local terms energy: -159.965767 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -46.978 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: 40 Temperature: 0.950000 Total energy: -599.172222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329802 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -163.717669 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -567.472885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965175 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -154.274 Base-Backbone interact. energy: 0.055 local terms energy: -146.843126 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -515.475924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.475924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639918 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -140.714 Base-Backbone interact. energy: 0.417 local terms energy: -145.295702 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -531.958120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643662 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.659 local terms energy: -144.119554 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.552 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -520.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256677 (E_RNA) where: Base-Base interactions energy: -379.535 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.388 local terms energy: -141.334047 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -38.338 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -501.359029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.861062 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.176 local terms energy: -120.508322 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -507.660173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905894 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -133.993 Base-Backbone interact. energy: 0.816 local terms energy: -129.809287 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -503.096088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.096088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686044 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -135.203 Base-Backbone interact. energy: 0.782 local terms energy: -132.038874 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.907 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -427.309098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.068804 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.054 local terms energy: -114.396240 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -592.548998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240232 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -158.459 Base-Backbone interact. energy: -1.281 local terms energy: -163.466205 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -601.917385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234383 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.002 local terms energy: -165.055624 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -570.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627993 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.038 local terms energy: -148.448200 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -529.437961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.437961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696877 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.466 local terms energy: -130.767551 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -513.837490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.837490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721825 (E_RNA) where: Base-Base interactions energy: -386.370 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.413 local terms energy: -135.938135 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 8.884 (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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -513.871411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154907 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -133.730 Base-Backbone interact. energy: 0.695 local terms energy: -145.530288 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -504.959726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.959726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.891509 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -142.504 Base-Backbone interact. energy: 1.376 local terms energy: -127.537654 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -500.213970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194629 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -138.195 Base-Backbone interact. energy: 1.221 local terms energy: -127.836923 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -501.978676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.978676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909304 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.749 local terms energy: -133.319856 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -393.327109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.353357 (E_RNA) where: Base-Base interactions energy: -284.685 where: short stacking energy: -107.492 Base-Backbone interact. energy: -1.172 local terms energy: -116.535119 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -607.199871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.329709 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.001 local terms energy: -167.358412 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -590.266342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431230 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.194 local terms energy: -159.135464 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -562.713486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485331 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.159 local terms energy: -154.523455 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -43.549 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -522.439603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101266 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.748 local terms energy: -139.968389 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -523.413953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948478 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.566 local terms energy: -150.586259 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -532.112684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801942 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -144.391 Base-Backbone interact. energy: 1.809 local terms energy: -144.673898 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -38.238 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -513.923169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024485 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.618 local terms energy: -139.236425 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -38.411 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -508.350308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.350308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131490 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.316 local terms energy: -129.069777 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -495.982535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132499 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -130.461 Base-Backbone interact. energy: 0.654 local terms energy: -124.593870 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -33.722 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -459.492021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.492021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.585656 (E_RNA) where: Base-Base interactions energy: -341.362 where: short stacking energy: -128.808 Base-Backbone interact. energy: 2.201 local terms energy: -125.796223 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -604.072691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435050 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.041 local terms energy: -166.143929 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.685 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -592.709357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907284 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.185 local terms energy: -162.101696 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.782 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -575.448818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713470 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.002 local terms energy: -154.833241 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -518.701126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918598 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.721 local terms energy: -137.442755 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -545.359868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068118 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.603 local terms energy: -148.002111 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -530.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851710 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -141.405 Base-Backbone interact. energy: 2.506 local terms energy: -143.203412 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -507.067588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.067588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.775845 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.239 local terms energy: -139.548286 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -496.218077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314973 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.713 local terms energy: -120.187296 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -499.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020535 (E_RNA) where: Base-Base interactions energy: -385.538 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.294 local terms energy: -114.776609 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.352 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -409.936608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.936608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.487041 (E_RNA) where: Base-Base interactions energy: -313.840 where: short stacking energy: -106.340 Base-Backbone interact. energy: 2.544 local terms energy: -101.191328 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -591.782189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945334 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.954 local terms energy: -158.550331 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -598.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503779 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.125 local terms energy: -156.383774 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -575.924597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500734 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.000 local terms energy: -159.778922 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -508.927030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.346602 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -132.931 Base-Backbone interact. energy: -1.375 local terms energy: -145.796377 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 6.420 (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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -538.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047270 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -148.627 Base-Backbone interact. energy: 7.149 local terms energy: -141.008459 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -514.002959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.002959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543887 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -127.422 Base-Backbone interact. energy: 1.388 local terms energy: -146.326699 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -523.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950732 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.445 local terms energy: -133.943131 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -40.344 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -505.669075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938858 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -131.732 Base-Backbone interact. energy: 3.132 local terms energy: -140.847627 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -499.015747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.839037 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.337 local terms energy: -121.284707 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 1.823 (S_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: 44 Temperature: 1.350000 Total energy: -420.574655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.574655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.228875 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.551 local terms energy: -105.922777 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -589.886007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149936 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.401 local terms energy: -154.101271 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.432218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636743 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.000 local terms energy: -163.641536 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.494475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881587 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.528742 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -554.759513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487255 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -146.146 Base-Backbone interact. energy: 0.459 local terms energy: -149.362239 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.302 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -509.360995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555418 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.981 local terms energy: -137.930996 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -521.344362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214517 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -147.789 Base-Backbone interact. energy: 1.023 local terms energy: -126.177497 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -513.086917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.086917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207592 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.180 local terms energy: -132.965677 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -498.232562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.210480 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -133.628 Base-Backbone interact. energy: 1.096 local terms energy: -128.117077 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -492.429861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419022 (E_RNA) where: Base-Base interactions energy: -362.659 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.832 local terms energy: -129.927996 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -424.407968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.407968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763007 (E_RNA) where: Base-Base interactions energy: -317.366 where: short stacking energy: -113.118 Base-Backbone interact. energy: 0.037 local terms energy: -110.433880 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -592.991345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159415 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.121 local terms energy: -160.544237 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.393 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -596.719067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112960 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.047 local terms energy: -163.333461 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -579.727709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101514 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.123 local terms energy: -148.732497 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -554.499681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562680 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -157.847 Base-Backbone interact. energy: 1.610 local terms energy: -143.681360 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.000 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445091 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -143.681 Base-Backbone interact. energy: 3.294 local terms energy: -141.653975 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -500.710771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.710771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548939 (E_RNA) where: Base-Base interactions energy: -362.720 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.661 local terms energy: -145.167361 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -532.944398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681189 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -140.601 Base-Backbone interact. energy: 3.030 local terms energy: -140.305310 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -35.572 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -518.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111098 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -140.647 Base-Backbone interact. energy: -1.767 local terms energy: -135.549743 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -500.383178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.224909 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -139.761 Base-Backbone interact. energy: 1.968 local terms energy: -124.677837 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -407.153406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.153406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.254505 (E_RNA) where: Base-Base interactions energy: -291.169 where: short stacking energy: -107.764 Base-Backbone interact. energy: -1.237 local terms energy: -120.848516 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.383936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459243 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.225 local terms energy: -162.244288 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.407 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -585.622456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954586 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.001 local terms energy: -147.595040 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -602.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088881 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -168.774028 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.424 (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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -543.715870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046401 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -150.687 Base-Backbone interact. energy: 1.263 local terms energy: -136.179482 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -531.728770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.728770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398293 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.715 local terms energy: -144.194275 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -536.294963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006866 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -141.753 Base-Backbone interact. energy: 1.426 local terms energy: -144.568485 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -481.737958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.737958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055788 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.574 local terms energy: -129.325249 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 4.318 (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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -500.941758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.941758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909592 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.344 local terms energy: -139.051981 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -497.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.062605 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -131.474 Base-Backbone interact. energy: 0.970 local terms energy: -128.262388 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -428.484641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.484641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970316 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -120.348 Base-Backbone interact. energy: 0.380 local terms energy: -114.395729 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -592.804508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.804508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215246 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.002 local terms energy: -164.978610 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -48.255 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -582.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816070 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.188 local terms energy: -164.016393 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -580.925399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151490 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.589 local terms energy: -155.521354 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -549.408610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718623 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -150.589 Base-Backbone interact. energy: 1.228 local terms energy: -136.862092 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -541.149783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004583 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -148.993 Base-Backbone interact. energy: -1.866 local terms energy: -135.099504 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -523.861241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.861241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513644 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -145.944 Base-Backbone interact. energy: 0.531 local terms energy: -135.224158 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -40.179 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -521.553221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.553221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.556097 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -143.144 Base-Backbone interact. energy: 1.018 local terms energy: -144.442965 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.048943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803206 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.500 local terms energy: -112.026118 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -494.182987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.865490 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.649 local terms energy: -121.654471 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.308 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -396.018594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.018594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156751 (E_RNA) where: Base-Base interactions energy: -281.962 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.417 local terms energy: -119.778205 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 6.138 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297513 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.079 local terms energy: -165.999900 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.253031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440288 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.000 local terms energy: -167.890346 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.222 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.242926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770743 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.129 local terms energy: -157.169088 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -548.933797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276965 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.195 local terms energy: -142.489909 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -40.583 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178616 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.504 local terms energy: -137.868033 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -530.728395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.252466 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -144.994 Base-Backbone interact. energy: -1.229 local terms energy: -130.126122 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.328 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -515.068758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.068758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.571103 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.724 local terms energy: -134.733594 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -485.514916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.783318 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.429 local terms energy: -135.540716 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -491.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774893 (E_RNA) where: Base-Base interactions energy: -358.043 where: short stacking energy: -132.785 Base-Backbone interact. energy: -0.228 local terms energy: -137.504429 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -430.930660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.930660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189463 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -123.800 Base-Backbone interact. energy: 4.568 local terms energy: -117.065070 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.778332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.905651 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.002 local terms energy: -169.403816 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.127 (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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -587.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638181 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.012 local terms energy: -160.042363 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -579.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306709 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.090 local terms energy: -152.808927 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -554.370470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637684 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -148.474 Base-Backbone interact. energy: 1.871 local terms energy: -149.289528 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -42.262 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -539.797489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766642 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.175 local terms energy: -133.875404 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -528.826364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328903 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.061 local terms energy: -141.498349 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.503 (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: 50 Temperature: 1.200000 Total energy: -519.909795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422803 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -138.749 Base-Backbone interact. energy: 2.806 local terms energy: -138.665492 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -472.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.926408 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.218 local terms energy: -128.471112 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -500.814607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446476 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -139.817 Base-Backbone interact. energy: -1.459 local terms energy: -124.190608 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 2.632 (S_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: -419.644954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.644954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848656 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -122.265 Base-Backbone interact. energy: 0.163 local terms energy: -113.667869 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -608.231199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537006 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.239 local terms energy: -168.663025 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -584.340326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047588 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.063 local terms energy: -157.363633 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -587.725457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039854 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.006 local terms energy: -151.868262 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -569.508390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.372075 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.392 local terms energy: -153.994257 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -547.879642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528844 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -142.804 Base-Backbone interact. energy: 1.491 local terms energy: -140.312293 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -521.300502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.681268 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -141.295 Base-Backbone interact. energy: -1.070 local terms energy: -143.353882 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -37.488 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -520.667493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.667493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756260 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -130.364 Base-Backbone interact. energy: 0.082 local terms energy: -138.294176 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.104 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -499.016615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268297 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -129.593 Base-Backbone interact. energy: -1.551 local terms energy: -129.499377 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.806 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -472.426178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.848997 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -128.177 Base-Backbone interact. energy: -1.311 local terms energy: -122.044289 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -417.646812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.646812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.902245 (E_RNA) where: Base-Base interactions energy: -319.142 where: short stacking energy: -113.051 Base-Backbone interact. energy: 0.671 local terms energy: -103.431351 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -593.712352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879959 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.063 local terms energy: -157.424729 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -45.745 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -593.349964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259061 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.010 local terms energy: -162.307683 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -570.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196898 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.704 local terms energy: -156.601357 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -587.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795226 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -167.106 Base-Backbone interact. energy: 0.556 local terms energy: -155.041272 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -548.822606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.111354 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -152.693 Base-Backbone interact. energy: -1.795 local terms energy: -135.511154 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -39.253 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060339 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.993 local terms energy: -123.935465 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -502.446450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956661 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -135.182 Base-Backbone interact. energy: 0.953 local terms energy: -134.203034 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -35.525 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -501.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440022 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.355 local terms energy: -135.091453 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -476.691749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.757705 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.482 local terms energy: -122.079821 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -415.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573941 (E_RNA) where: Base-Base interactions energy: -301.591 where: short stacking energy: -118.076 Base-Backbone interact. energy: 4.595 local terms energy: -126.646040 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -586.900998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068804 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.325 local terms energy: -163.085477 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.645 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -594.014274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297254 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -163.685235 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -563.183745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748177 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -153.757 Base-Backbone interact. energy: 3.113 local terms energy: -146.519524 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -41.593 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -560.100228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909752 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -147.093 Base-Backbone interact. energy: 1.098 local terms energy: -153.345643 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -582.637913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.637913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174081 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -160.538 Base-Backbone interact. energy: 2.510 local terms energy: -157.688714 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -49.320 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -514.553494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.553494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701892 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.131 local terms energy: -134.061827 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.743566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.287707 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.041 local terms energy: -131.028551 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -477.028870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.530609 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.234 local terms energy: -134.255072 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -510.554580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.584724 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -135.513 Base-Backbone interact. energy: 0.726 local terms energy: -134.075526 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -41.191 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -424.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.499472 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.640 local terms energy: -120.851226 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -594.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514678 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.723 local terms energy: -163.490695 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -592.970711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241433 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.045 local terms energy: -159.375402 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -560.971472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298796 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.538 local terms energy: -144.236681 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -553.060017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983802 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.514 local terms energy: -152.718337 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -574.239899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408803 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.323 local terms energy: -149.432056 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -49.932 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -528.223211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.024283 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.316 local terms energy: -143.756027 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.336 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -512.173174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778640 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.523 local terms energy: -136.550420 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -490.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.691634 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.525 local terms energy: -142.088211 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -432.475885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.665561 (E_RNA) where: Base-Base interactions energy: -316.091 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.309 local terms energy: -122.265830 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 6.190 (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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -500.484719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.484719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312649 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -136.108 Base-Backbone interact. energy: 0.992 local terms energy: -131.271979 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -592.159065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240123 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.576 local terms energy: -151.943979 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -45.861 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: 55 Temperature: 0.950000 Total energy: -606.112675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307780 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.001 local terms energy: -166.955540 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -560.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235936 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -146.890 Base-Backbone interact. energy: 0.902 local terms energy: -152.135771 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -589.823956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261402 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.821748 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -529.181887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742343 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.802 local terms energy: -139.659507 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -529.117623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.036691 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.393 local terms energy: -145.447307 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -40.277 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -518.226945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054443 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.249 local terms energy: -145.988630 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -446.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.319605 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -133.915 Base-Backbone interact. energy: 0.963 local terms energy: -103.304514 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 4.993 (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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -481.944913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.944913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.178854 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.149 local terms energy: -136.171374 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -473.666648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.666648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496537 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -134.045 Base-Backbone interact. energy: 1.101 local terms energy: -131.833503 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -608.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.622497 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.002 local terms energy: -165.706698 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -579.941780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030960 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.472 local terms energy: -148.708832 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -586.946219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299783 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -153.145184 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.139152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803920 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -146.192 Base-Backbone interact. energy: 0.611 local terms energy: -139.349084 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -537.145369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.145369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630059 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -143.677 Base-Backbone interact. energy: -1.305 local terms energy: -149.911562 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -42.530 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -529.284848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134488 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.245 local terms energy: -147.213084 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 4.850 (S_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: -525.688845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578697 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -135.745 Base-Backbone interact. energy: -1.040 local terms energy: -133.700318 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.392 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -457.644549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.644549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707707 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -134.380 Base-Backbone interact. energy: 0.001 local terms energy: -112.439976 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -502.915080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882864 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.266 local terms energy: -140.027568 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.312 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -458.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.464758 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.392 local terms energy: -118.337727 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 9.608 (S_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: -608.665155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703361 (E_RNA) where: Base-Base interactions energy: -447.398 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.042 local terms energy: -161.262761 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -594.438266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588357 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -154.126452 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -582.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646650 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.087 local terms energy: -148.271808 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -548.014631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482638 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -147.511 Base-Backbone interact. energy: 1.316 local terms energy: -145.008150 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -37.680 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -550.862863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172304 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -150.402 Base-Backbone interact. energy: 1.040 local terms energy: -138.625787 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -525.462707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.974681 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.530 local terms energy: -137.690942 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -531.175982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427610 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.042 local terms energy: -136.394317 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.168 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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -470.508524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.037376 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.675 local terms energy: -114.098177 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -447.274411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.274411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.038971 (E_RNA) where: Base-Base interactions energy: -324.545 where: short stacking energy: -114.019 Base-Backbone interact. energy: 7.191 local terms energy: -134.684999 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -34.200 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -463.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.455778 (E_RNA) where: Base-Base interactions energy: -346.555 where: short stacking energy: -134.463 Base-Backbone interact. energy: -0.172 local terms energy: -126.729084 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -616.278209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.278209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329159 (E_RNA) where: Base-Base interactions energy: -450.226 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.001 local terms energy: -166.101738 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -600.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921926 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.908374 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.359 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607154 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.146 local terms energy: -154.733458 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -547.750671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192972 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.356 local terms energy: -141.092026 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.677 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -545.343542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192722 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.455 local terms energy: -136.434565 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -526.372088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.881889 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.778 local terms energy: -131.524147 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -43.084 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.467095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974030 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.028 local terms energy: -140.432398 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -37.271 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -532.898007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.654588 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.334 local terms energy: -134.166640 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.750 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -478.284234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361201 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.024 local terms energy: -126.059054 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -427.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.996861 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -115.004 Base-Backbone interact. energy: 2.019 local terms energy: -108.907784 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.309091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.309091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472910 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.045 local terms energy: -165.591804 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -586.624772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897159 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.038 local terms energy: -150.918608 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -600.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160874 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.002 local terms energy: -163.319835 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -553.820433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067023 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.146 local terms energy: -144.407750 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.289017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.506990 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -149.575 Base-Backbone interact. energy: 2.678 local terms energy: -126.534104 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -36.400 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -533.765212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.765212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.116972 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -134.444 Base-Backbone interact. energy: 1.571 local terms energy: -146.615210 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.913836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796153 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -136.959 Base-Backbone interact. energy: 2.226 local terms energy: -145.171271 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.407 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -529.110267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295061 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -136.389 Base-Backbone interact. energy: 3.386 local terms energy: -143.721808 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -470.489196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.489196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.812583 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.066 local terms energy: -125.601929 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -438.407655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.280409 (E_RNA) where: Base-Base interactions energy: -342.843 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.284 local terms energy: -96.154036 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -603.329846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521372 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.004 local terms energy: -173.989740 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -586.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879109 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.019 local terms energy: -157.801465 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230545 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.004 local terms energy: -155.341463 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.520 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -550.142983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945020 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.188 local terms energy: -148.342205 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.230 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -537.608982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382283 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -135.079 Base-Backbone interact. energy: 0.347 local terms energy: -144.483295 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.231 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: 60 Temperature: 1.150000 Total energy: -538.788134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073735 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.029 local terms energy: -133.396139 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -496.156216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.736121 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -130.744 Base-Backbone interact. energy: 0.240 local terms energy: -128.133542 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849859 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.116 local terms energy: -105.864872 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -434.447846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.447846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.767587 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.529 local terms energy: -107.673682 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -460.133856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.133856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.172575 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -132.674 Base-Backbone interact. energy: 0.846 local terms energy: -118.919189 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734171 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -155.376955 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.432 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -599.204707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737888 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.000 local terms energy: -164.673011 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -581.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225907 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.198 local terms energy: -148.385396 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -554.278892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348213 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.895 local terms energy: -149.903718 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.129440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377788 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.156 local terms energy: -134.093178 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.114 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -514.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480758 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.561 local terms energy: -132.421267 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.293 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -497.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.671254 (E_RNA) where: Base-Base interactions energy: -375.568 where: short stacking energy: -135.360 Base-Backbone interact. energy: 0.982 local terms energy: -125.440702 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.872407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777232 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -131.186 Base-Backbone interact. energy: -0.423 local terms energy: -127.868379 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -418.301102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.150543 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -128.869 Base-Backbone interact. energy: 5.460 local terms energy: -107.870505 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 11.849 (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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -455.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.815668 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.152 local terms energy: -124.520023 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 7.583 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.655782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781238 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.240 local terms energy: -170.857583 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -52.010 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: 62 Temperature: 0.950000 Total energy: -600.380689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507307 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.000 local terms energy: -164.137423 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.315 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -588.655481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069784 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.327 local terms energy: -162.213019 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.758487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.758487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215999 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.465 local terms energy: -143.233902 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.364450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.742320 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.549 local terms energy: -145.884154 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.254 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -535.818360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620733 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.259 local terms energy: -125.942248 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -36.676 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -509.021338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567770 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -137.537 Base-Backbone interact. energy: 1.034 local terms energy: -141.599308 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.593363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900019 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -130.569 Base-Backbone interact. energy: 2.027 local terms energy: -129.991374 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -490.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741739 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.015 local terms energy: -113.845190 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -33.873 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -421.658200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494879 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -105.199 Base-Backbone interact. energy: 1.436 local terms energy: -120.847011 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 5.837 (S_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: 63 Temperature: 0.900000 Total energy: -598.718037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924195 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.003 local terms energy: -158.575962 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -597.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871764 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.041 local terms energy: -164.418422 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -577.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573301 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.614 local terms energy: -155.543553 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -546.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783812 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.830 local terms energy: -141.884535 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -562.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410313 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.590 local terms energy: -153.038562 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -521.514537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412948 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -139.069 Base-Backbone interact. energy: 0.331 local terms energy: -136.071312 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -524.717078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.432664 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.819 local terms energy: -130.868644 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -40.514 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -502.591677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.316891 (E_RNA) where: Base-Base interactions energy: -372.471 where: short stacking energy: -140.432 Base-Backbone interact. energy: 1.332 local terms energy: -134.178322 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -489.097867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633514 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.466 local terms energy: -115.806061 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -426.624271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095878 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -119.666 Base-Backbone interact. energy: 0.965 local terms energy: -114.732392 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -602.649462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978969 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.000 local terms energy: -159.833703 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.110 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.945499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054964 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.574177 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -50.288 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -569.191251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578163 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.178 local terms energy: -150.225221 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -556.103299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367392 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -147.732 Base-Backbone interact. energy: 3.381 local terms energy: -146.705568 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -538.959632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.959632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.820347 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.058 local terms energy: -142.852156 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -527.308552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996964 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -138.113 Base-Backbone interact. energy: 1.274 local terms energy: -138.545378 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -514.592933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984582 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -143.469 Base-Backbone interact. energy: 2.794 local terms energy: -131.959664 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.857 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -490.800337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.800337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839414 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.771 local terms energy: -139.262045 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -486.176175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234815 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -134.356 Base-Backbone interact. energy: 4.217 local terms energy: -117.033861 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -37.621 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -419.255203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.255203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.989427 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -116.993 Base-Backbone interact. energy: 1.929 local terms energy: -112.973177 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -611.614494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732532 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.043 local terms energy: -168.400997 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.995763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429217 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.631 local terms energy: -163.411568 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.175 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -562.197862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.022612 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.172 local terms energy: -150.538581 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -545.448283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395728 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -139.750 Base-Backbone interact. energy: 0.484 local terms energy: -147.693941 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.771 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -535.683270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979071 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -144.408 Base-Backbone interact. energy: 1.953 local terms energy: -145.958497 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -524.202732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944308 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -143.387 Base-Backbone interact. energy: 0.183 local terms energy: -131.988134 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -522.425581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.425581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573662 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -148.305 Base-Backbone interact. energy: -2.071 local terms energy: -122.327913 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.379278 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -132.923 Base-Backbone interact. energy: -1.111 local terms energy: -125.355462 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.948 (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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -454.013840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.013840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793496 (E_RNA) where: Base-Base interactions energy: -334.726 where: short stacking energy: -118.059 Base-Backbone interact. energy: 0.987 local terms energy: -128.054919 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -401.983627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349452 (E_RNA) where: Base-Base interactions energy: -297.754 where: short stacking energy: -114.936 Base-Backbone interact. energy: -1.461 local terms energy: -107.134140 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -607.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569743 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.001 local terms energy: -166.509747 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.284 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -606.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.538111 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.061967 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -575.375371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608742 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.235 local terms energy: -166.085815 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -540.923787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663021 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -141.573 Base-Backbone interact. energy: 1.450 local terms energy: -142.529339 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -545.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219390 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.785 local terms energy: -141.709977 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -39.299 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: 66 Temperature: 1.150000 Total energy: -529.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953540 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -144.079 Base-Backbone interact. energy: 2.919 local terms energy: -139.699859 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -38.882 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.936778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.992087 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -146.854 Base-Backbone interact. energy: 0.346 local terms energy: -134.972506 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -508.598102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.598102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819994 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -136.312 Base-Backbone interact. energy: 1.945 local terms energy: -147.030826 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -460.092719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.092719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045771 (E_RNA) where: Base-Base interactions energy: -347.218 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.087 local terms energy: -117.740455 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -424.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.823224 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.472 local terms energy: -115.121805 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.445727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648112 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -168.646853 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -580.182128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755941 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.498 local terms energy: -160.876672 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.022188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284940 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -153.513564 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -538.532091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.532091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.204269 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -142.344 Base-Backbone interact. energy: 0.868 local terms energy: -149.717891 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -533.957457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844492 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.481 local terms energy: -135.904523 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -39.604 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -523.286731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.286731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.131342 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -135.614 Base-Backbone interact. energy: 0.554 local terms energy: -136.874509 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -514.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938419 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -136.728 Base-Backbone interact. energy: 0.310 local terms energy: -147.456264 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -458.582763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.582763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.180593 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.481 local terms energy: -122.779423 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 5.598 (S_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: 67 Temperature: 1.300000 Total energy: -509.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870051 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.575 local terms energy: -127.882811 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -403.069690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.000469 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -108.593 Base-Backbone interact. energy: 2.462 local terms energy: -113.226417 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -590.301847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572709 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.366 local terms energy: -158.986434 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.223761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555751 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -161.060108 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -594.498502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726252 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.001 local terms energy: -169.373275 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -50.709 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -539.153245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653266 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.318 local terms energy: -142.124947 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -40.865 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -533.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636894 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -153.504 Base-Backbone interact. energy: 2.427 local terms energy: -136.535518 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -522.689602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.114489 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -138.207 Base-Backbone interact. energy: 0.528 local terms energy: -146.717463 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -467.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.428258 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -127.244 Base-Backbone interact. energy: 2.152 local terms energy: -121.100986 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -524.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322531 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -139.434 Base-Backbone interact. energy: -1.719 local terms energy: -138.866844 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -506.412465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534522 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -146.513 Base-Backbone interact. energy: 0.427 local terms energy: -129.253760 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -388.516446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.516446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.165443 (E_RNA) where: Base-Base interactions energy: -288.894 where: short stacking energy: -104.678 Base-Backbone interact. energy: 4.567 local terms energy: -113.838410 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.312321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390256 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.393 local terms energy: -150.543157 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.609373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667318 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -164.436120 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -601.873907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.075924 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.002 local terms energy: -163.493711 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -548.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868003 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -150.059 Base-Backbone interact. energy: 0.842 local terms energy: -141.586698 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -529.629823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376811 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.121 local terms energy: -133.365342 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.778 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -523.613075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363327 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -143.068 Base-Backbone interact. energy: 0.412 local terms energy: -142.078414 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.423 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -469.134410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558081 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.262 local terms energy: -129.932338 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -527.717420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236056 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -145.777 Base-Backbone interact. energy: 2.407 local terms energy: -132.141063 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -499.149982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794760 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -134.243 Base-Backbone interact. energy: 2.154 local terms energy: -123.866559 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -410.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.133353 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -118.886 Base-Backbone interact. energy: 0.567 local terms energy: -109.444858 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 5.097 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -596.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336971 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.410 local terms energy: -155.905145 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -602.499838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617664 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.003 local terms energy: -167.637387 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -552.327757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059172 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -145.704 Base-Backbone interact. energy: 1.765 local terms energy: -152.283221 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -590.091301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247370 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -162.339475 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.366 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -526.138187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324529 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.734 local terms energy: -144.309692 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -529.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285229 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.151 local terms energy: -143.997127 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -537.081844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908043 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.546 local terms energy: -144.345728 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -465.612119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.612119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.228539 (E_RNA) where: Base-Base interactions energy: -342.645 where: short stacking energy: -132.999 Base-Backbone interact. energy: 0.526 local terms energy: -132.110152 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -491.827828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348200 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -135.116 Base-Backbone interact. energy: 0.298 local terms energy: -133.973953 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -436.273638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357675 (E_RNA) where: Base-Base interactions energy: -310.499 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.871 local terms energy: -130.987145 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -585.985959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196919 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.865 local terms energy: -152.982309 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -44.873 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.196594 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.000 local terms energy: -160.295928 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -567.024590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384839 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.761 local terms energy: -148.589367 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623844 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.014 local terms energy: -161.426986 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316931 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -142.760 Base-Backbone interact. energy: 0.108 local terms energy: -148.351884 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -540.463247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265191 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -145.883 Base-Backbone interact. energy: -1.300 local terms energy: -141.768223 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -517.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893176 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -140.853 Base-Backbone interact. energy: 4.432 local terms energy: -142.683769 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -504.758353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.758353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312085 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -138.731 Base-Backbone interact. energy: 0.734 local terms energy: -130.656020 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -445.918346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.918346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833128 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -126.985 Base-Backbone interact. energy: -1.230 local terms energy: -130.044350 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 8.915 (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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -433.175580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.175580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769839 (E_RNA) where: Base-Base interactions energy: -324.723 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.010 local terms energy: -112.037181 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -34.809 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235443 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.000 local terms energy: -171.705011 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.488 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -586.347158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426941 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.306 local terms energy: -147.559472 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -44.045 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -587.042155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139471 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.004 local terms energy: -164.037563 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -554.940668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436931 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.492 local terms energy: -145.328984 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -39.111 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -546.858924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373209 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -144.802 Base-Backbone interact. energy: -3.421 local terms energy: -143.642469 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -526.445492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441838 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -141.039 Base-Backbone interact. energy: 2.289 local terms energy: -149.267562 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -526.002344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.276032 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.992 local terms energy: -134.131226 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -514.464828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.417420 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -138.164 Base-Backbone interact. energy: 1.500 local terms energy: -140.861024 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -426.354844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.354844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.584835 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.287 local terms energy: -130.519116 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 16.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -435.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985556 (E_RNA) where: Base-Base interactions energy: -328.539 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.141 local terms energy: -117.305677 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 10.460 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744033 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.814237 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.237 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -586.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002635 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.400 local terms energy: -157.945500 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -602.338326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533853 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.122 local terms energy: -166.234317 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -554.572362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.572362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.549851 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -149.047 Base-Backbone interact. energy: 0.640 local terms energy: -155.782361 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -553.666141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201095 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -150.712 Base-Backbone interact. energy: 0.717 local terms energy: -147.508459 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -536.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000912 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -142.915 Base-Backbone interact. energy: 2.437 local terms energy: -138.822747 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -514.664917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011568 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -134.673 Base-Backbone interact. energy: 2.573 local terms energy: -120.193080 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -493.323781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016286 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.235 local terms energy: -130.324767 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -447.961744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.961744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479604 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.048 local terms energy: -117.923801 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -465.154109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.623834 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.047 local terms energy: -119.540638 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -594.086944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524323 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.201 local terms energy: -161.172122 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914267 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.010369 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.603 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: 74 Temperature: 1.000000 Total energy: -595.158713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372973 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -162.514981 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -565.023574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380589 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -148.915 Base-Backbone interact. energy: 1.364 local terms energy: -158.561333 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -540.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094238 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.226 local terms energy: -145.417423 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -559.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839645 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -146.276 Base-Backbone interact. energy: -1.134 local terms energy: -151.964499 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -520.492771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131474 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.154 local terms energy: -134.134368 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -513.816348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.816348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647228 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -141.697 Base-Backbone interact. energy: 1.634 local terms energy: -128.986371 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.922 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -476.385039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399927 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.634 local terms energy: -128.265789 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 5.015 (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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -435.461913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.461913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.654443 (E_RNA) where: Base-Base interactions energy: -320.393 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.699 local terms energy: -127.855761 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -591.336789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.561804 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.320 local terms energy: -153.011327 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -45.065 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: 75 Temperature: 0.950000 Total energy: -602.247241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948923 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.193714 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.441 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -578.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626081 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.012 local terms energy: -164.580955 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.816 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -552.633344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294464 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.375 local terms energy: -145.923951 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -551.370106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161124 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -154.916 Base-Backbone interact. energy: 2.412 local terms energy: -143.889800 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.693 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -538.803090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179217 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.285 local terms energy: -132.563822 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -500.321864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.240412 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -143.385 Base-Backbone interact. energy: 4.333 local terms energy: -129.842252 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -34.494 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -519.776992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408758 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.171 local terms energy: -137.034935 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.642 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -494.008093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.008093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.680545 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -138.558 Base-Backbone interact. energy: 0.875 local terms energy: -124.981490 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 2.672 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -456.790341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830232 (E_RNA) where: Base-Base interactions energy: -338.613 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.303 local terms energy: -122.018971 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.344461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412913 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -170.771 Base-Backbone interact. energy: 0.690 local terms energy: -159.274896 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.718016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803126 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.326 local terms energy: -166.662508 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -581.652853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106370 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.003 local terms energy: -153.413420 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219121 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.365 local terms energy: -136.558313 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -558.737894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351434 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.453 local terms energy: -153.455056 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -41.596 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -530.192511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480189 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -132.769 Base-Backbone interact. energy: 0.170 local terms energy: -142.559723 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -531.058364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.058364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.068182 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.718 local terms energy: -126.865907 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -463.346312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.346312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.974393 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.339 local terms energy: -109.992942 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -434.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.298012 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.353 local terms energy: -118.202164 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 8.165 (S_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: 76 Temperature: 1.350000 Total energy: -467.366514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.366514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474287 (E_RNA) where: Base-Base interactions energy: -361.597 where: short stacking energy: -132.192 Base-Backbone interact. energy: 0.820 local terms energy: -112.697936 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.912819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927387 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.636153 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.930537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135656 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.004 local terms energy: -152.986998 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -579.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062002 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.630 local terms energy: -153.542243 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -45.724 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -562.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.021493 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -157.556 Base-Backbone interact. energy: 1.400 local terms energy: -145.038515 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.970 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788206 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -144.647 Base-Backbone interact. energy: -1.670 local terms energy: -139.818980 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.502 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.584780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249043 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -135.326 Base-Backbone interact. energy: 0.474 local terms energy: -131.377530 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -536.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759289 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -151.007 Base-Backbone interact. energy: 0.750 local terms energy: -146.564409 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -473.106331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.535324 (E_RNA) where: Base-Base interactions energy: -341.191 where: short stacking energy: -123.519 Base-Backbone interact. energy: -0.116 local terms energy: -136.228272 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 4.429 (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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -452.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059233 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -123.986 Base-Backbone interact. energy: 2.430 local terms energy: -124.883230 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -458.800476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.807250 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.134 local terms energy: -123.409087 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.140854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445732 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -159.845224 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.287354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489241 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.002 local terms energy: -167.527375 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -560.333008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846245 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.077 local terms energy: -149.367806 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -569.720484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773139 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.353 local terms energy: -148.102471 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.839 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -549.483509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846459 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.348 local terms energy: -145.778428 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -535.371844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839716 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.390 local terms energy: -144.836083 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -39.962 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -520.064611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.928133 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -143.626 Base-Backbone interact. energy: 6.699 local terms energy: -132.996139 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 2.864 (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: 78 Temperature: 1.250000 Total energy: -468.502106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.502106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694114 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -132.381 Base-Backbone interact. energy: 2.983 local terms energy: -130.962429 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 7.192 (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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -457.607742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.282641 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -132.487 Base-Backbone interact. energy: 0.883 local terms energy: -114.280184 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -477.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.143820 (E_RNA) where: Base-Base interactions energy: -352.710 where: short stacking energy: -132.655 Base-Backbone interact. energy: 0.509 local terms energy: -128.943553 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.655009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949757 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.239 local terms energy: -163.408818 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -588.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273358 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.218 local terms energy: -156.472534 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -566.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281415 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -157.099 Base-Backbone interact. energy: 1.910 local terms energy: -142.026725 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -563.324924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713063 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -154.451 Base-Backbone interact. energy: 6.552 local terms energy: -148.899680 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -551.616239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737366 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.044 local terms energy: -133.889308 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -536.027122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814356 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -152.144 Base-Backbone interact. energy: -2.708 local terms energy: -140.282024 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -539.546966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433376 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -147.155 Base-Backbone interact. energy: 1.626 local terms energy: -133.424543 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -493.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.166208 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -139.028 Base-Backbone interact. energy: 1.487 local terms energy: -114.864057 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 3.220 (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: 79 Temperature: 1.300000 Total energy: -464.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160779 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.916 local terms energy: -127.292568 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -455.775848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.867683 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.470 local terms energy: -124.725021 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 4.092 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.779638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.910438 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.129 local terms energy: -162.914227 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.172579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559476 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.014 local terms energy: -161.820813 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -571.526191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699054 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -152.893 Base-Backbone interact. energy: 0.958 local terms energy: -144.636111 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -558.962116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494613 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -158.865 Base-Backbone interact. energy: 1.458 local terms energy: -135.692470 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -560.042773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120590 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.944 local terms energy: -148.040915 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -533.606048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723668 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.073 local terms energy: -140.827687 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -517.392827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463701 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.140 local terms energy: -136.314061 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -33.477 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -507.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186828 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -138.815 Base-Backbone interact. energy: 1.301 local terms energy: -127.050534 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.803 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -482.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.574174 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.559 local terms energy: -116.554236 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -432.036077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.036077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.095906 (E_RNA) where: Base-Base interactions energy: -320.984 where: short stacking energy: -117.264 Base-Backbone interact. energy: 1.118 local terms energy: -119.595197 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.609474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.609474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692790 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.156 local terms energy: -162.915209 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -562.198512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723739 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.233 local terms energy: -155.615504 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -42.714 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.838800 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.003 local terms energy: -163.766594 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -545.866843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.072523 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.352 local terms energy: -141.428212 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -552.843034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609348 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -155.035 Base-Backbone interact. energy: 0.464 local terms energy: -148.863424 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.909697 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.150 local terms energy: -140.707432 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -506.728528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196116 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -132.544 Base-Backbone interact. energy: 5.529 local terms energy: -130.515254 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -497.864521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.864521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066084 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.429 local terms energy: -126.571561 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -35.209 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -501.419720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122328 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.626 local terms energy: -118.496247 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -436.704789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.399162 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.334 local terms energy: -123.399207 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -608.495389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681294 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.054 local terms energy: -164.224519 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -560.317414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952442 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.908 local terms energy: -149.968632 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -594.042344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177814 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.000 local terms energy: -151.009469 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.379866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782495 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -154.081 Base-Backbone interact. energy: 0.480 local terms energy: -133.944357 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -38.171 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -561.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678975 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.264 local terms energy: -149.512385 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.543393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802509 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.698 local terms energy: -145.853458 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.953960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.953960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795084 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.478 local terms energy: -138.151481 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -480.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232911 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -137.266 Base-Backbone interact. energy: -1.251 local terms energy: -124.749663 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 6.504 (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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -508.291810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393723 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -137.619 Base-Backbone interact. energy: 1.325 local terms energy: -127.772656 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -421.880773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.742994 (E_RNA) where: Base-Base interactions energy: -327.267 where: short stacking energy: -125.550 Base-Backbone interact. energy: 1.349 local terms energy: -103.824583 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 7.862 (S_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: 83 Temperature: 0.900000 Total energy: -614.030124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.374883 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.000 local terms energy: -169.861717 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -596.105226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421430 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.126 local terms energy: -166.046699 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -546.454318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814597 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.644 local terms energy: -150.923922 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -559.676422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216404 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.471 local terms energy: -149.570742 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -547.779927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985961 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.277 local terms energy: -148.998477 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -524.280499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515417 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.542 local terms energy: -141.103462 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.533 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.246044 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -138.708 Base-Backbone interact. energy: 0.572 local terms energy: -136.534029 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.528 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -519.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.447086 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -134.686 Base-Backbone interact. energy: -1.808 local terms energy: -132.023619 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -35.904 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -495.613263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.167269 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.385 local terms energy: -139.277448 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.238 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -446.662384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.662384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803296 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -118.303 Base-Backbone interact. energy: 4.016 local terms energy: -124.282080 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.735310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930104 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.041 local terms energy: -171.909450 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -600.574442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.574442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752771 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.123 local terms energy: -159.151536 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -579.241274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550855 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -151.950 Base-Backbone interact. energy: -1.085 local terms energy: -155.077502 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -557.522139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295421 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.247 local terms energy: -139.901358 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.643 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -545.232170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111837 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -145.373 Base-Backbone interact. energy: 0.484 local terms energy: -136.643843 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.329 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -532.369416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953357 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -145.621 Base-Backbone interact. energy: -2.271 local terms energy: -137.685127 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 2.584 (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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.612964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742781 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -140.249 Base-Backbone interact. energy: 0.894 local terms energy: -143.040659 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.969 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -528.662327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573456 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.646 local terms energy: -132.801098 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.285238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225194 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -135.839 Base-Backbone interact. energy: -0.408 local terms energy: -132.924594 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -438.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.151332 (E_RNA) where: Base-Base interactions energy: -340.688 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.192 local terms energy: -102.271721 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.540780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852484 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.007 local terms energy: -160.248578 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -588.771619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868992 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.421 local terms energy: -157.213684 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -590.016722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262013 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.168 local terms energy: -165.921279 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -553.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148133 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.925 local terms energy: -146.529126 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -34.805 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -541.063160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524249 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.863 local terms energy: -129.159339 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -39.034 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -546.445502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648403 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -144.437 Base-Backbone interact. energy: -1.396 local terms energy: -137.740319 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -537.277173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523544 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -148.209 Base-Backbone interact. energy: 1.413 local terms energy: -138.396184 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -529.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402250 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -140.705 Base-Backbone interact. energy: -1.193 local terms energy: -122.456572 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -40.083 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.046520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.046520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.859095 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -125.048 Base-Backbone interact. energy: 6.011 local terms energy: -128.719279 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -423.794269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.794269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.374975 (E_RNA) where: Base-Base interactions energy: -314.543 where: short stacking energy: -116.435 Base-Backbone interact. energy: 0.065 local terms energy: -114.896884 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.131763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.235758 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -169.669468 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -586.154655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.154655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319629 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.427 local terms energy: -157.450288 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -594.580882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.580882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043532 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -156.677899 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -545.543372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439084 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.313 local terms energy: -144.768748 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -538.359604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330151 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -139.274 Base-Backbone interact. energy: 1.322 local terms energy: -133.271975 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.373 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -529.676641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580097 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -141.605 Base-Backbone interact. energy: 1.334 local terms energy: -136.403647 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -40.858 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -532.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518893 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -144.605 Base-Backbone interact. energy: 1.566 local terms energy: -134.430447 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -525.366901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865992 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -139.378 Base-Backbone interact. energy: 1.412 local terms energy: -135.270915 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -433.916358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.560094 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.589 local terms energy: -115.254158 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -455.240747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997460 (E_RNA) where: Base-Base interactions energy: -338.838 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.413 local terms energy: -119.366886 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -609.340468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588905 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.001 local terms energy: -164.501567 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.501 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.564838 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.273 local terms energy: -159.297025 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -595.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498606 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.000 local terms energy: -160.620983 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -545.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652085 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -150.433 Base-Backbone interact. energy: -1.362 local terms energy: -144.506907 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -532.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202291 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.881 local terms energy: -137.782219 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -511.213804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.213804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702889 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.361 local terms energy: -129.524654 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.997469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065656 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -136.112 Base-Backbone interact. energy: 0.067 local terms energy: -132.626644 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -513.139790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442913 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -138.333 Base-Backbone interact. energy: 1.770 local terms energy: -131.132090 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -428.709425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.709425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.404076 (E_RNA) where: Base-Base interactions energy: -331.669 where: short stacking energy: -123.829 Base-Backbone interact. energy: 1.680 local terms energy: -108.415004 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -450.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.927606 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -117.197 Base-Backbone interact. energy: -1.490 local terms energy: -122.406697 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -594.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792858 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.502 local terms energy: -155.738434 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.536790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676609 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.000 local terms energy: -161.420998 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.615 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -596.865395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046762 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.002 local terms energy: -161.513127 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -546.463913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751251 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.356 local terms energy: -145.644347 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.671281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247504 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.624 local terms energy: -147.181833 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -523.253754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.048687 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -142.700 Base-Backbone interact. energy: 0.351 local terms energy: -134.110767 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -36.086 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929112 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -138.349 Base-Backbone interact. energy: 3.112 local terms energy: -135.343002 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -507.446046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699871 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.129 local terms energy: -122.747955 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.536 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -470.980624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629685 (E_RNA) where: Base-Base interactions energy: -347.640 where: short stacking energy: -121.928 Base-Backbone interact. energy: 1.739 local terms energy: -128.728241 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -408.313386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682011 (E_RNA) where: Base-Base interactions energy: -322.321 where: short stacking energy: -116.371 Base-Backbone interact. energy: 3.839 local terms energy: -98.200651 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -596.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858559 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.365 local terms energy: -155.754085 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.593420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675011 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.044261 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.289 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.571574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057659 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.007 local terms energy: -148.099685 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -547.209067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310964 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.988 local terms energy: -139.719514 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -538.980885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648738 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -149.731 Base-Backbone interact. energy: 1.546 local terms energy: -134.366233 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -532.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289840 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.308 local terms energy: -135.693380 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -40.331 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: 89 Temperature: 1.200000 Total energy: -507.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.055920 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -144.822 Base-Backbone interact. energy: 3.344 local terms energy: -125.467754 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.952 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.107092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.359544 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.351 local terms energy: -123.453028 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -486.153203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949895 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -129.368 Base-Backbone interact. energy: 0.138 local terms energy: -136.464810 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -427.921187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.921187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.145804 (E_RNA) where: Base-Base interactions energy: -323.660 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.243 local terms energy: -106.242585 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -593.557370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961603 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.501 local terms energy: -158.983190 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -606.922444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051183 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.007 local terms energy: -159.745913 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.693 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: 90 Temperature: 1.000000 Total energy: -594.902564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030284 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.015 local terms energy: -157.379970 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.711 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.097268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.097268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337413 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -145.863 Base-Backbone interact. energy: 0.484 local terms energy: -145.879914 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -541.011168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530926 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.286 local terms energy: -140.036398 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -540.623474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497276 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.301 local terms energy: -137.318335 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -509.311610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164834 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -147.005 Base-Backbone interact. energy: 2.205 local terms energy: -125.354370 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -496.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113169 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.736 local terms energy: -131.282889 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. 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: -447.454084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.454084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013032 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -123.296 Base-Backbone interact. energy: 5.345 local terms energy: -117.831160 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -402.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.498449 (E_RNA) where: Base-Base interactions energy: -306.263 where: short stacking energy: -113.044 Base-Backbone interact. energy: 1.435 local terms energy: -101.670625 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -25.826 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -591.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547451 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.920 local terms energy: -152.049378 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -599.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392255 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.000 local terms energy: -163.151256 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.665 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -587.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349504 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.005 local terms energy: -155.617829 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -552.728686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010470 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.710 local terms energy: -153.168900 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.521 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -548.673125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058382 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -150.323 Base-Backbone interact. energy: 1.739 local terms energy: -142.751667 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -531.912696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.912696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465204 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.745 local terms energy: -132.322684 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.527 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -534.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.105122 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.327 local terms energy: -147.812720 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -39.860 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -470.913926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.913926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.117628 (E_RNA) where: Base-Base interactions energy: -353.501 where: short stacking energy: -127.957 Base-Backbone interact. energy: -1.203 local terms energy: -119.413908 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -486.613080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.374948 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.105 local terms energy: -123.796930 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -405.315450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.315450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.085585 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -116.507 Base-Backbone interact. energy: 0.511 local terms energy: -97.255734 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -607.463703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493366 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.005 local terms energy: -160.569714 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -584.565372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709078 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.630 local terms energy: -161.693896 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717913 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.001 local terms energy: -161.042597 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651513 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -154.490 Base-Backbone interact. energy: 0.234 local terms energy: -138.325131 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -533.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078493 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -145.098 Base-Backbone interact. energy: -1.187 local terms energy: -136.551155 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -526.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.559474 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -146.791 Base-Backbone interact. energy: 1.842 local terms energy: -135.102367 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -521.073605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.342763 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -139.731 Base-Backbone interact. energy: 1.996 local terms energy: -133.231897 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.833793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.126501 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -131.965 Base-Backbone interact. energy: 0.982 local terms energy: -136.243224 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -514.874326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.874326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.054197 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.778 local terms energy: -132.491155 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -389.316976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.226809 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -99.230 Base-Backbone interact. energy: 0.164 local terms energy: -104.124181 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -616.597318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.597318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.730091 (E_RNA) where: Base-Base interactions energy: -455.532 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.198249 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -580.081508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232677 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.308 local terms energy: -153.045527 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.087 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: 93 Temperature: 1.000000 Total energy: -589.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729444 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.041 local terms energy: -160.576790 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -547.772331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344557 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.908 local terms energy: -129.181652 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -537.675993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.675993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525505 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -146.845 Base-Backbone interact. energy: 1.327 local terms energy: -137.998847 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -530.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432771 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -140.813 Base-Backbone interact. energy: 0.550 local terms energy: -139.119242 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.661 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: 93 Temperature: 1.200000 Total energy: -535.319890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066564 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -143.642 Base-Backbone interact. energy: -1.218 local terms energy: -136.345072 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -510.215452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853221 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -141.687 Base-Backbone interact. energy: 0.046 local terms energy: -126.784130 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -477.948109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085475 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.498 local terms energy: -132.676489 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -405.545043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.545043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.095366 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -114.828 Base-Backbone interact. energy: 3.483 local terms energy: -117.587540 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 11.550 (S_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: 94 Temperature: 0.900000 Total energy: -608.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.727398 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.000 local terms energy: -167.125225 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -52.831 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -574.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031332 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.226 local terms energy: -149.542522 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.981751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133308 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.000 local terms energy: -158.274436 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -551.295450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574829 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -148.295 Base-Backbone interact. energy: 1.719 local terms energy: -144.371222 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.086118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585759 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -152.882 Base-Backbone interact. energy: 3.140 local terms energy: -142.038358 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -507.226214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.226214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266499 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.450 local terms energy: -139.733284 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463977 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -138.712 Base-Backbone interact. energy: 1.208 local terms energy: -132.618571 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -507.870392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421091 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -141.642 Base-Backbone interact. energy: 2.004 local terms energy: -141.169777 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -473.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337983 (E_RNA) where: Base-Base interactions energy: -349.443 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.518 local terms energy: -126.845609 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -418.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938613 (E_RNA) where: Base-Base interactions energy: -319.023 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.009 local terms energy: -108.906215 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 9.168 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -610.331105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.331105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488253 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.000 local terms energy: -172.035426 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -597.096728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200811 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -158.003943 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.088 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -575.085929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403659 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.750 local terms energy: -145.075936 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -41.410 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -542.675456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255620 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.802 local terms energy: -140.811636 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -541.639069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130559 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.590 local terms energy: -137.828180 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -534.561653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.222100 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -140.446 Base-Backbone interact. energy: 0.179 local terms energy: -139.935475 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -505.740861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677067 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.125 local terms energy: -129.960683 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -501.128192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918910 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -136.377 Base-Backbone interact. energy: 1.059 local terms energy: -122.326697 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.574 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -481.777576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.777576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388884 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -123.068 Base-Backbone interact. energy: -1.273 local terms energy: -130.570525 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -454.165545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.625130 (E_RNA) where: Base-Base interactions energy: -340.023 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.046 local terms energy: -119.556126 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 5.460 (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: 96 Temperature: 0.900000 Total energy: -605.668474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995699 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -165.614004 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.192582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429851 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.001 local terms energy: -170.315382 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -576.141626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415672 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.136 local terms energy: -149.414499 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -558.211615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407075 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -147.009 Base-Backbone interact. energy: 3.625 local terms energy: -153.083075 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -41.463 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -539.786518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480741 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.906 local terms energy: -141.541342 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -41.160 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -537.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853873 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -139.833 Base-Backbone interact. energy: 5.237 local terms energy: -139.352903 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -35.448 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -534.715489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.327593 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -153.271 Base-Backbone interact. energy: 4.017 local terms energy: -137.986827 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.269 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -493.570245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.872464 (E_RNA) where: Base-Base interactions energy: -369.734 where: short stacking energy: -131.109 Base-Backbone interact. energy: 0.157 local terms energy: -126.294549 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -469.246621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.897672 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -128.557 Base-Backbone interact. energy: 0.655 local terms energy: -119.860860 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -480.067611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.682131 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -126.740 Base-Backbone interact. energy: 1.883 local terms energy: -127.601655 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.554179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632382 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.241239 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.671622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910724 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -158.446520 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -575.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507234 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.119 local terms energy: -157.546396 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -558.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492959 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.299 local terms energy: -143.146708 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -535.771545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.771545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021214 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -143.102 Base-Backbone interact. energy: -2.182 local terms energy: -143.006012 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -547.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676017 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -150.971 Base-Backbone interact. energy: 1.160 local terms energy: -140.165765 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -526.577544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404340 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -128.322 Base-Backbone interact. energy: 1.367 local terms energy: -142.522252 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.285 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -499.307444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.459620 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.455 local terms energy: -131.209607 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -38.559 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -452.935768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927272 (E_RNA) where: Base-Base interactions energy: -347.637 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.192 local terms energy: -108.482576 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -471.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366404 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -122.774 Base-Backbone interact. energy: 1.284 local terms energy: -114.017386 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -34.500 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: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.411990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584819 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.156 local terms energy: -161.820070 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.000 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.168478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299565 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -171.764182 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.456 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -571.697762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816003 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.352 local terms energy: -147.777039 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -546.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273104 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -144.443 Base-Backbone interact. energy: -1.679 local terms energy: -141.077501 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -40.033 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -547.591021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032196 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -147.427 Base-Backbone interact. energy: 1.614 local terms energy: -134.500320 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -545.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458932 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -154.543 Base-Backbone interact. energy: -1.041 local terms energy: -131.939803 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -521.292835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636680 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -141.595 Base-Backbone interact. energy: 1.057 local terms energy: -124.542234 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -39.529 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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -508.437852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.437852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.903867 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.006 local terms energy: -138.598638 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -478.584548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.584548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.060504 (E_RNA) where: Base-Base interactions energy: -347.664 where: short stacking energy: -128.039 Base-Backbone interact. energy: 0.543 local terms energy: -134.939395 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -441.212725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.212725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040099 (E_RNA) where: Base-Base interactions energy: -321.267 where: short stacking energy: -114.554 Base-Backbone interact. energy: 2.436 local terms energy: -125.209500 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.708 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -613.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551099 (E_RNA) where: Base-Base interactions energy: -450.130 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.420715 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -610.294692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357998 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.000 local terms energy: -168.362933 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -570.786891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193563 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.510 local terms energy: -148.916742 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -541.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.622558 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -139.374 Base-Backbone interact. energy: 0.101 local terms energy: -150.265661 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.859948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.859948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156620 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -145.731 Base-Backbone interact. energy: -1.087 local terms energy: -128.012808 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -532.889395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.889395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878869 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -144.238 Base-Backbone interact. energy: -1.346 local terms energy: -136.412245 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -38.502 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -523.444435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.444435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424480 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.319 local terms energy: -139.083847 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -500.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.867343 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -135.764 Base-Backbone interact. energy: 1.945 local terms energy: -122.352809 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -487.295972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.772832 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -137.346 Base-Backbone interact. energy: 0.910 local terms energy: -120.723087 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -424.959585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.959585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.175444 (E_RNA) where: Base-Base interactions energy: -312.071 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.773 local terms energy: -116.331637 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -605.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487431 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.004 local terms energy: -168.262557 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.681196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858502 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.393822 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -576.331385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393008 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.528 local terms energy: -154.725398 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -551.460157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671551 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -143.906 Base-Backbone interact. energy: -1.340 local terms energy: -151.681595 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -549.477117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984330 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -142.592 Base-Backbone interact. energy: -1.124 local terms energy: -138.007882 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -539.385585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815030 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.559 local terms energy: -145.081858 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -517.654915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.008164 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -140.385 Base-Backbone interact. energy: 3.866 local terms energy: -132.928937 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -514.491142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.373339 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.759 local terms energy: -130.051997 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -517.363073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888214 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.058 local terms energy: -143.067265 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -428.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746903 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -117.560 Base-Backbone interact. energy: 0.512 local terms energy: -119.592074 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.297183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.460536 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -161.894870 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288572 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.272 local terms energy: -153.075795 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -583.162133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232245 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.002 local terms energy: -151.253443 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -566.720845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047906 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.373 local terms energy: -148.785471 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -556.800448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925297 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -150.920 Base-Backbone interact. energy: 0.366 local terms energy: -140.048453 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.805031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335670 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -143.628 Base-Backbone interact. energy: -1.007 local terms energy: -123.604409 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -531.782717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560321 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -145.510 Base-Backbone interact. energy: 1.840 local terms energy: -134.873957 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -41.526 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -505.067263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.067263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091460 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.243 local terms energy: -134.345904 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -509.848245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288170 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.900 local terms energy: -130.329092 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -433.445384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.445384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.619913 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -119.566 Base-Backbone interact. energy: 4.799 local terms energy: -115.070676 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -601.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604325 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.211 local terms energy: -161.795359 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -584.196767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330591 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.306 local terms energy: -154.072754 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957868 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.002 local terms energy: -155.159875 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -552.264658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.264658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177862 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.399 local terms energy: -148.262518 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -544.934329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308904 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -144.879 Base-Backbone interact. energy: -1.286 local terms energy: -142.909061 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -524.344251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.405183 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -139.804 Base-Backbone interact. energy: -1.095 local terms energy: -139.071894 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -40.710 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -522.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420535 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.463 local terms energy: -132.936506 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -522.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211786 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.871 local terms energy: -134.290493 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -503.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369169 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -139.184 Base-Backbone interact. energy: -1.220 local terms energy: -130.126454 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -425.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.563679 (E_RNA) where: Base-Base interactions energy: -310.154 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.763 local terms energy: -122.646585 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 7.569 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.331646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.560905 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -167.149892 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.682 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954129 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.002 local terms energy: -148.206326 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -577.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111411 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.231 local terms energy: -157.421695 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -546.924182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557574 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -135.413 Base-Backbone interact. energy: -1.699 local terms energy: -140.318501 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -36.638 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -534.139870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031101 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.551 local terms energy: -141.584614 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -40.372 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -543.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237411 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -153.071 Base-Backbone interact. energy: 0.442 local terms energy: -141.111681 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -517.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.018179 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -145.222 Base-Backbone interact. energy: 1.415 local terms energy: -127.401573 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -519.850313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911853 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.345 local terms energy: -133.583772 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -503.850953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.850953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.471958 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.231 local terms energy: -122.978096 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.021 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -411.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.049340 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -118.375 Base-Backbone interact. energy: -1.041 local terms energy: -111.051742 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 8.365 (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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -609.865321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091261 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.213 local terms energy: -168.839065 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -611.033550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122574 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.935125 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -549.061082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.061082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725174 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -141.587 Base-Backbone interact. energy: -1.070 local terms energy: -143.371246 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -575.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958851 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.525 local terms energy: -151.492208 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -540.387750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.387750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.077346 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.149 local terms energy: -135.853946 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -531.498037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.516666 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.489 local terms energy: -129.719470 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -41.776 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: 104 Temperature: 1.200000 Total energy: -515.206621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.288926 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.518 local terms energy: -127.757839 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -526.415472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573406 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.630 local terms energy: -142.193508 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -413.920099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.920099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478760 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.317 local terms energy: -109.901933 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 8.559 (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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -515.740344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.289139 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.671 local terms energy: -124.092980 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105869 (E_RNA) where: Base-Base interactions energy: -447.199 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.906043 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306380 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.002 local terms energy: -165.755576 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -549.884838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.508499 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.848 local terms energy: -143.269925 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -572.609779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018928 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.382 local terms energy: -149.073377 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -44.142 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: 105 Temperature: 1.100000 Total energy: -534.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.807798 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.653 local terms energy: -131.206562 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.672 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.342866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123968 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.852 local terms energy: -137.106072 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.907 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -510.712132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273596 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -139.640 Base-Backbone interact. energy: -1.095 local terms energy: -121.292998 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -33.535 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -438.185586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.185586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025095 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -121.116 Base-Backbone interact. energy: 1.286 local terms energy: -111.268438 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -500.368894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.368894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739737 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -140.466 Base-Backbone interact. energy: 2.401 local terms energy: -117.936606 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -523.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.635852 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.337 local terms energy: -137.085895 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.289 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.794517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841608 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.158 local terms energy: -162.835033 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -606.961811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121800 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.001 local terms energy: -168.637912 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.289 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -577.567477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740069 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.306 local terms energy: -142.594304 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -542.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543183 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -151.560 Base-Backbone interact. energy: 1.727 local terms energy: -125.247260 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -529.134022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.700193 (E_RNA) where: Base-Base interactions energy: -392.703 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.447 local terms energy: -139.549720 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -536.646137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.916970 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -143.535 Base-Backbone interact. energy: 3.290 local terms energy: -148.619703 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -42.143 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -529.694206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494015 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -146.241 Base-Backbone interact. energy: 1.049 local terms energy: -123.428603 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -35.858 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -434.156239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.414305 (E_RNA) where: Base-Base interactions energy: -321.094 where: short stacking energy: -122.240 Base-Backbone interact. energy: -1.005 local terms energy: -119.315548 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -502.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404857 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -132.405 Base-Backbone interact. energy: 2.305 local terms energy: -120.463744 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -37.469 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -482.032746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751258 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -141.434 Base-Backbone interact. energy: 2.894 local terms energy: -115.452340 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823489 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -169.038300 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -596.297609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383508 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.428689 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.097 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -576.375270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864015 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.390 local terms energy: -144.178690 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -555.835168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175357 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -146.473 Base-Backbone interact. energy: 1.711 local terms energy: -147.943545 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -542.268546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780981 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.638 local terms energy: -144.760519 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.973 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -536.001885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976853 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.359 local terms energy: -136.729545 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -37.951 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -522.308342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312167 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.125 local terms energy: -127.519060 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -538.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282314 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.312 local terms energy: -133.825577 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -449.050780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232741 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.051 local terms energy: -118.183470 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -29.715 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -485.523866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685225 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -137.810 Base-Backbone interact. energy: 1.038 local terms energy: -130.495309 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.374057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418137 (E_RNA) where: Base-Base interactions energy: -447.749 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.022766 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.306226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561121 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.000 local terms energy: -167.489835 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -585.465627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568443 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.198 local terms energy: -145.443978 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.534 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -553.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048094 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -151.719 Base-Backbone interact. energy: 2.125 local terms energy: -142.963649 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.765780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.749491 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.102 local terms energy: -141.261329 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.842 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -539.134100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483791 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -146.073 Base-Backbone interact. energy: 3.713 local terms energy: -134.749602 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -506.677163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.677163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822467 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -139.171 Base-Backbone interact. energy: 2.454 local terms energy: -130.757427 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -503.954782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.954782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174231 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -142.569 Base-Backbone interact. energy: -1.530 local terms energy: -125.500236 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -486.190276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.190276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094658 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -138.905 Base-Backbone interact. energy: 1.510 local terms energy: -126.819710 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -431.978294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.978294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.172925 (E_RNA) where: Base-Base interactions energy: -325.472 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.193 local terms energy: -114.507900 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 8.195 (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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.343098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666329 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.980031 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.696487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988853 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.005 local terms energy: -162.264142 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.267 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323957 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.526 local terms energy: -158.547101 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.753 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: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -541.036317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.036317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260792 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -139.879 Base-Backbone interact. energy: 1.573 local terms energy: -148.666137 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -551.422994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747782 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -147.606 Base-Backbone interact. energy: 2.098 local terms energy: -144.192637 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -527.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622612 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -146.117 Base-Backbone interact. energy: -1.256 local terms energy: -123.356849 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -42.093 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -551.459288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126105 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.309 local terms energy: -151.274185 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -520.923321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.923321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.429033 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -140.877 Base-Backbone interact. energy: -1.314 local terms energy: -134.114604 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -506.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649912 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.588 local terms energy: -142.371432 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -425.597547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.597547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.638673 (E_RNA) where: Base-Base interactions energy: -321.530 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.791 local terms energy: -110.317192 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -597.715087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978085 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.570977 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -600.028753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142651 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.006 local terms energy: -157.597981 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -550.851909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249534 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -149.111 Base-Backbone interact. energy: 1.238 local terms energy: -136.619135 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -564.409671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637049 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.518 local terms energy: -145.451142 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -538.877849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.453084 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.061 local terms energy: -134.652969 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -523.108022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125605 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -134.423 Base-Backbone interact. energy: 2.223 local terms energy: -142.414041 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -512.205568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008527 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.845 local terms energy: -128.320885 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -39.484 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -519.817219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.817219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257251 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -141.433 Base-Backbone interact. energy: 0.270 local terms energy: -126.680711 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -504.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.951717 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -140.817 Base-Backbone interact. energy: 1.823 local terms energy: -123.958210 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -427.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.703596 (E_RNA) where: Base-Base interactions energy: -323.805 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.367 local terms energy: -113.531511 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.834596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447944 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.002 local terms energy: -161.680961 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -596.759723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824406 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -157.316641 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.065 (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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -560.418170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222914 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -150.201 Base-Backbone interact. energy: 0.331 local terms energy: -153.191658 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -553.657468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026388 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -144.524 Base-Backbone interact. energy: 0.945 local terms energy: -148.637713 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -573.994164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344829 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.531 local terms energy: -151.525023 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -532.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222139 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -142.898 Base-Backbone interact. energy: 4.095 local terms energy: -133.986735 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.164 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -523.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032148 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.630 local terms energy: -137.646273 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -35.991 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -504.193771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660279 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -131.626 Base-Backbone interact. energy: 1.865 local terms energy: -124.098135 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -528.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018909 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -150.223 Base-Backbone interact. energy: -1.331 local terms energy: -117.041597 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -421.641591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.641591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.719375 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.596 local terms energy: -124.782973 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -597.375536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659742 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.444157 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -605.243126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495525 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.041 local terms energy: -156.581027 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.966 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: 112 Temperature: 1.000000 Total energy: -564.377047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701020 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -149.521 Base-Backbone interact. energy: 0.083 local terms energy: -142.891208 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -548.388597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.547876 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -138.727 Base-Backbone interact. energy: 1.519 local terms energy: -147.676765 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -535.157672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.771804 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -143.308 Base-Backbone interact. energy: 0.613 local terms energy: -151.658827 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.945 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -554.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654315 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.461 local terms energy: -149.108399 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.590 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -530.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922000 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.372 local terms energy: -145.718382 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -525.276330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995040 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.735 local terms energy: -129.322258 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -511.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388369 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.674 local terms energy: -123.386445 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -418.774869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.774869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.098688 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -116.027 Base-Backbone interact. energy: -1.109 local terms energy: -105.585168 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.927572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284766 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.002 local terms energy: -160.790650 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041087 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.305119 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.519 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: 113 Temperature: 1.000000 Total energy: -551.678473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070949 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -146.543 Base-Backbone interact. energy: 1.426 local terms energy: -141.640052 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -542.020357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282309 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.998 local terms energy: -136.951418 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -535.088166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482418 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -135.970 Base-Backbone interact. energy: -1.055 local terms energy: -144.664833 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.430 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -552.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493933 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.643 local terms energy: -144.852184 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -528.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746577 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.494 local terms energy: -128.084534 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -525.795938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.795938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798864 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -142.466 Base-Backbone interact. energy: -1.253 local terms energy: -139.238360 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.003 (S_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: 113 Temperature: 1.300000 Total energy: -514.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.805790 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -139.740 Base-Backbone interact. energy: -1.185 local terms energy: -115.848894 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -441.250832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.250832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.026681 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -116.968 Base-Backbone interact. energy: 0.441 local terms energy: -120.117286 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -606.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808471 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.122 local terms energy: -165.808981 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -594.041821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733317 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -158.923028 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -558.301727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682134 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.412 local terms energy: -145.111124 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.249243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970075 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -134.066 Base-Backbone interact. energy: 1.207 local terms energy: -146.096658 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.302175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641618 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.642 local terms energy: -140.363279 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.426 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -517.451073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.241447 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.130 local terms energy: -123.903435 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -551.175779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018158 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -148.653 Base-Backbone interact. energy: 0.027 local terms energy: -144.848979 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -539.651413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.651413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382237 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -143.924 Base-Backbone interact. energy: -1.451 local terms energy: -133.978782 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -492.017709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313030 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -130.398 Base-Backbone interact. energy: 0.759 local terms energy: -129.402730 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -36.085 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -445.323423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.323423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.792392 (E_RNA) where: Base-Base interactions energy: -338.072 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.644 local terms energy: -116.075907 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 9.469 (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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875287 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -167.015661 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633332 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.002 local terms energy: -157.953116 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -555.509324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.509324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795344 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -147.090 Base-Backbone interact. energy: 2.889 local terms energy: -147.033743 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -573.114633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553108 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.318 local terms energy: -153.463182 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -538.955125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.955125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.316990 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.521 local terms energy: -140.354024 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -38.207 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -533.419748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641992 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.103 local terms energy: -127.147667 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -529.473485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.175227 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.189 local terms energy: -141.094578 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -515.035008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.035008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169537 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -142.281 Base-Backbone interact. energy: 1.445 local terms energy: -123.220909 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -502.287773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724767 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -142.753 Base-Backbone interact. energy: 0.140 local terms energy: -129.380630 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.796 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -436.459872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.459872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.364961 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -119.528 Base-Backbone interact. energy: 2.298 local terms energy: -93.330012 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225916 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.001 local terms energy: -165.517054 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -593.992306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.368960 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.178878 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -577.451166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151704 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -152.632 Base-Backbone interact. energy: 0.998 local terms energy: -161.972389 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -44.474 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -547.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080349 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.702 local terms energy: -150.657291 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -549.964323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550600 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -149.608 Base-Backbone interact. energy: 0.355 local terms energy: -144.455336 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -41.221 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -557.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198876 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.316 local terms energy: -152.400806 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.329825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951731 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.248 local terms energy: -132.101956 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -39.329 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -489.031062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.031062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729059 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -135.781 Base-Backbone interact. energy: -1.077 local terms energy: -107.386342 where: bonds (distance) C4'-P energy: -8.196 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.502 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: 116 Temperature: 1.300000 Total energy: -432.028043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075721 (E_RNA) where: Base-Base interactions energy: -315.736 where: short stacking energy: -112.193 Base-Backbone interact. energy: 1.842 local terms energy: -127.181152 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 9.048 (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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -511.279113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789468 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -133.374 Base-Backbone interact. energy: 1.076 local terms energy: -138.997606 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -602.727572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885293 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.001 local terms energy: -167.447522 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -603.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213809 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.002 local terms energy: -165.105739 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -574.450687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674519 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.458 local terms energy: -143.219567 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -554.806782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194419 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -148.563 Base-Backbone interact. energy: 1.101 local terms energy: -143.874364 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -538.970862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716638 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -146.595 Base-Backbone interact. energy: 0.944 local terms energy: -143.213600 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -537.020403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737857 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -141.710 Base-Backbone interact. energy: 0.583 local terms energy: -138.612560 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -41.476 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -530.577318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399868 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.533 local terms energy: -141.277526 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -497.236439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.236439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.043561 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.840 local terms energy: -117.140917 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -427.614795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.613463 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -110.906 Base-Backbone interact. energy: 0.069 local terms energy: -108.736434 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 4.999 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -494.191385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.713668 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.193 local terms energy: -131.184265 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.260370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513765 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.041 local terms energy: -172.040009 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.775493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.775493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185923 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.000 local terms energy: -170.737271 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.894 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -574.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454600 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.506 local terms energy: -151.354753 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -41.909 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -561.763386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963642 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -155.448 Base-Backbone interact. energy: 1.127 local terms energy: -135.570671 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.590 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.901735 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -151.455 Base-Backbone interact. energy: 1.017 local terms energy: -145.303500 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -544.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408032 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.249 local terms energy: -150.071407 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -41.912 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -518.757999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.757999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561642 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -142.313 Base-Backbone interact. energy: -1.167 local terms energy: -115.463925 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -515.779010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341827 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.441 local terms energy: -125.828023 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -507.510223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624224 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -136.649 Base-Backbone interact. energy: 2.718 local terms energy: -133.741287 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -402.580723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.580723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.698584 (E_RNA) where: Base-Base interactions energy: -294.950 where: short stacking energy: -102.167 Base-Backbone interact. energy: 0.440 local terms energy: -114.189000 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.013207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.054298 (E_RNA) where: Base-Base interactions energy: -444.024 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.000 local terms energy: -166.496786 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.490984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821240 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.002 local terms energy: -160.135155 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -580.940401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233020 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.331 local terms energy: -142.562253 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.967 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -555.183574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838156 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -151.138 Base-Backbone interact. energy: 0.766 local terms energy: -141.373250 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -551.191829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737119 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.553 local terms energy: -139.806612 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -38.138 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -541.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532480 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -149.785 Base-Backbone interact. energy: 2.310 local terms energy: -135.596604 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -42.339 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -520.788293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.112755 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -145.693 Base-Backbone interact. energy: 0.347 local terms energy: -134.723094 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -531.214969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054619 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -148.134 Base-Backbone interact. energy: 0.090 local terms energy: -134.600697 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -515.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277662 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.680 local terms energy: -125.415954 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -406.885909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.411006 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.389 local terms energy: -120.048958 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 7.525 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395240 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.012 local terms energy: -159.078740 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -604.871241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959537 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.261352 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -51.401 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.919196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130117 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.383 local terms energy: -146.270660 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584914 (E_RNA) where: Base-Base interactions energy: -399.997 where: short stacking energy: -150.520 Base-Backbone interact. energy: 0.367 local terms energy: -151.955053 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032516 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -145.092 Base-Backbone interact. energy: -1.027 local terms energy: -134.695078 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -534.047299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349300 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.164 local terms energy: -136.006965 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -528.762284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744083 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -141.648 Base-Backbone interact. energy: 0.406 local terms energy: -142.547418 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -38.167 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.246524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.246524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.344051 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -135.252 Base-Backbone interact. energy: -2.180 local terms energy: -120.499804 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.452 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -502.320122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123168 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -130.947 Base-Backbone interact. energy: 0.517 local terms energy: -127.166482 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -388.842910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.434538 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -93.701 Base-Backbone interact. energy: 1.411 local terms energy: -100.129167 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.958120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083247 (E_RNA) where: Base-Base interactions energy: -444.803 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.002 local terms energy: -165.278176 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.432 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -588.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025149 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.525 local terms energy: -159.941323 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -603.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310379 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.003 local terms energy: -160.952855 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.262 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -550.972324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386625 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.063 local terms energy: -149.220374 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -544.638228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834325 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.125 local terms energy: -149.420898 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -39.727 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -551.119257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594009 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.815 local terms energy: -142.736598 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -513.807330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445598 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.833 local terms energy: -121.741891 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -512.900638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.900638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830578 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -144.868 Base-Backbone interact. energy: -1.116 local terms energy: -131.631708 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -511.633463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946144 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -136.199 Base-Backbone interact. energy: 1.256 local terms energy: -146.167933 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.051 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -406.245244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716430 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -109.626 Base-Backbone interact. energy: 2.799 local terms energy: -108.026549 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 8.471 (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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.062252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294441 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.248 local terms energy: -166.185691 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -590.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584163 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.329 local terms energy: -158.371014 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.719343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208021 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.123 local terms energy: -160.605797 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -550.641128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135071 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.868 local terms energy: -139.113682 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.190583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.650413 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -151.233 Base-Backbone interact. energy: 0.324 local terms energy: -145.510280 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -41.386 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: 122 Temperature: 1.150000 Total energy: -534.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.673557 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.665 local terms energy: -138.668645 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -529.969474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.969474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733248 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -139.908 Base-Backbone interact. energy: 0.448 local terms energy: -141.683669 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -44.393 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -517.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819712 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -125.911 Base-Backbone interact. energy: 0.087 local terms energy: -145.786690 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -516.297371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.297371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.997026 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -141.264 Base-Backbone interact. energy: -1.710 local terms energy: -135.190752 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.995 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -373.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782294 (E_RNA) where: Base-Base interactions energy: -274.677 where: short stacking energy: -104.900 Base-Backbone interact. energy: 0.564 local terms energy: -109.669753 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.961515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.961515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265478 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.001 local terms energy: -167.250590 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -602.876404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991053 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.003 local terms energy: -164.982083 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -573.146115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284393 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.349 local terms energy: -143.259267 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.485 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -545.162925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.162925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571951 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.420 local terms energy: -143.928128 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.345 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -545.726861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091847 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -149.627 Base-Backbone interact. energy: 0.662 local terms energy: -132.052581 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -525.248597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243943 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -143.003 Base-Backbone interact. energy: 0.059 local terms energy: -131.424428 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -513.176122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.176122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411023 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -133.158 Base-Backbone interact. energy: -1.124 local terms energy: -130.100157 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -507.673424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048064 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.751 local terms energy: -139.131574 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 6.375 (S_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: 123 Temperature: 1.300000 Total energy: -511.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277886 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.747 local terms energy: -134.833254 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -382.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.071073 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.615 local terms energy: -117.885118 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -616.845781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.929075 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.000 local terms energy: -173.492095 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.572465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759893 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.082 local terms energy: -161.374552 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -572.856945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275021 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -158.789 Base-Backbone interact. energy: 2.127 local terms energy: -144.518563 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -559.318093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.318093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521800 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.504 local terms energy: -142.236880 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -541.560633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663555 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.698 local terms energy: -133.332911 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -527.416603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.305677 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -144.916 Base-Backbone interact. energy: 1.551 local terms energy: -131.753869 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -533.781364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.781364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.341804 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -150.552 Base-Backbone interact. energy: 3.243 local terms energy: -140.945142 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -506.133140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.253579 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.068 local terms energy: -117.201780 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -37.416 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -496.522062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.522062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896741 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.594 local terms energy: -131.136861 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.760 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -418.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656915 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -109.963 Base-Backbone interact. energy: 1.055 local terms energy: -112.845376 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 8.260 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -607.533017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635613 (E_RNA) where: Base-Base interactions energy: -442.947 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.687679 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851679 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.455 local terms energy: -163.483414 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -52.148 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: 125 Temperature: 1.000000 Total energy: -563.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509509 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -150.782 Base-Backbone interact. energy: 0.375 local terms energy: -145.768639 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -552.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661504 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.921 local terms energy: -146.026057 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -41.706 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -543.513751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969012 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.602 local terms energy: -125.794324 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -535.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.718183 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -139.726 Base-Backbone interact. energy: 0.635 local terms energy: -144.080111 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -545.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714400 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.806 local terms energy: -141.739208 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -36.394 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -529.340164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528072 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.767 local terms energy: -130.324483 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.086 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -496.333522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.871244 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.898 local terms energy: -127.678061 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -36.890 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -382.291263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.124397 (E_RNA) where: Base-Base interactions energy: -290.835 where: short stacking energy: -96.130 Base-Backbone interact. energy: 1.105 local terms energy: -99.394483 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -22.638 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -601.996687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239926 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.014 local terms energy: -165.693900 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.876547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134028 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.042 local terms energy: -164.822249 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -565.385845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220106 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.330 local terms energy: -150.702595 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.836 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -534.712908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.712908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341105 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -141.960 Base-Backbone interact. energy: 0.334 local terms energy: -133.059055 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -553.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055533 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.521 local terms energy: -146.492536 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -530.802177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511071 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -145.676 Base-Backbone interact. energy: 1.206 local terms energy: -137.117730 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925873 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -132.513 Base-Backbone interact. energy: 0.727 local terms energy: -133.854154 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -521.329830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146943 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -138.311 Base-Backbone interact. energy: 0.990 local terms energy: -126.030485 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -35.173 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -490.300762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572816 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -130.477 Base-Backbone interact. energy: 3.598 local terms energy: -126.505546 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.230 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -403.068193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860045 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -114.552 Base-Backbone interact. energy: 1.093 local terms energy: -108.543568 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336587 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.006 local terms energy: -162.651452 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -602.042185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900488 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.000 local terms energy: -167.878924 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -49.516 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -551.498609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821054 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -145.591 Base-Backbone interact. energy: 1.716 local terms energy: -145.873385 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.786 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -547.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251638 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.738 local terms energy: -139.674875 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -544.266569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753927 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.319 local terms energy: -142.248842 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -542.202225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.675884 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -150.161 Base-Backbone interact. energy: 1.700 local terms energy: -142.963629 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.946 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.605157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.605157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761521 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.340 local terms energy: -139.635136 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -517.260766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176676 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -141.742 Base-Backbone interact. energy: -1.157 local terms energy: -130.148429 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -505.339009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.339009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126021 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.475 local terms energy: -142.240356 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -401.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.499113 (E_RNA) where: Base-Base interactions energy: -294.696 where: short stacking energy: -106.502 Base-Backbone interact. energy: 0.851 local terms energy: -115.653880 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.083591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.083591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398520 (E_RNA) where: Base-Base interactions energy: -452.104 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.002 local terms energy: -160.291842 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -52.247 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -591.959003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120461 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.003 local terms energy: -156.366993 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -555.437402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941680 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.317 local terms energy: -146.767772 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -39.959 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -556.944079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495568 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -155.037 Base-Backbone interact. energy: 0.229 local terms energy: -138.957995 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -553.109906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.622055 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.942 local terms energy: -135.298422 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.586 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.533860 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -144.066 Base-Backbone interact. energy: 1.408 local terms energy: -122.615730 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -39.534 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -515.376029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.497711 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -141.781 Base-Backbone interact. energy: -1.028 local terms energy: -130.037503 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -37.367 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -523.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873253 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -152.785 Base-Backbone interact. energy: 1.843 local terms energy: -134.995447 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -407.895268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.895268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.998249 (E_RNA) where: Base-Base interactions energy: -311.006 where: short stacking energy: -111.825 Base-Backbone interact. energy: 1.425 local terms energy: -103.417721 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 5.103 (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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -481.730676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.730676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485246 (E_RNA) where: Base-Base interactions energy: -368.372 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.120 local terms energy: -116.992950 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -33.096 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.890981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165231 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -166.012 Base-Backbone interact. energy: 0.728 local terms energy: -173.117738 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -590.140843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364081 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.163 local terms energy: -162.123852 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -569.642258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063762 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.681 local terms energy: -150.006804 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -555.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275268 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -155.130 Base-Backbone interact. energy: 0.578 local terms energy: -141.286664 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -43.363 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -540.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566655 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -144.591 Base-Backbone interact. energy: -1.381 local terms energy: -139.175443 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.220683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672525 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -151.977 Base-Backbone interact. energy: 0.021 local terms energy: -135.353881 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -40.536 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -518.172631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.172631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883089 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.432 local terms energy: -132.961281 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -40.887 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -526.069304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581679 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -147.314 Base-Backbone interact. energy: 4.988 local terms energy: -125.433505 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -420.460273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.460273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.366383 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.383 local terms energy: -110.820424 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -483.316188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336537 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.161 local terms energy: -127.456301 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157586 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.000 local terms energy: -172.741504 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.091 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -592.404655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707224 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -159.077463 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -565.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163559 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -150.466 Base-Backbone interact. energy: -1.161 local terms energy: -140.722061 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -39.804 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.382310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681027 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.748 local terms energy: -143.838833 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -41.796 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -541.428024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063109 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.120 local terms energy: -140.862528 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.878 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -534.872723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.872723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.414424 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.778 local terms energy: -138.572254 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -530.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.657420 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.061 local terms energy: -139.178965 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -512.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214993 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -136.240 Base-Backbone interact. energy: 1.143 local terms energy: -126.427018 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -495.281875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781286 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.898 local terms energy: -127.300417 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -404.581847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.581847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.059255 (E_RNA) where: Base-Base interactions energy: -309.878 where: short stacking energy: -109.727 Base-Backbone interact. energy: 0.708 local terms energy: -105.889171 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.603245 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.006 local terms energy: -169.868104 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.916 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: 131 Temperature: 0.950000 Total energy: -598.634133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691845 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.000 local terms energy: -168.272833 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -567.705082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569924 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -150.698 Base-Backbone interact. energy: 1.217 local terms energy: -144.006977 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -559.072588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879445 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -150.761 Base-Backbone interact. energy: -1.132 local terms energy: -147.804271 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.332 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: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -559.935850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153778 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -156.511 Base-Backbone interact. energy: 0.198 local terms energy: -138.517214 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.723156 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.822 local terms energy: -144.526620 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -540.672615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240092 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -142.989 Base-Backbone interact. energy: 1.511 local terms energy: -135.688058 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -36.457 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -497.396054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972540 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -137.337 Base-Backbone interact. energy: -2.308 local terms energy: -129.939315 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.576 (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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.940450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.940450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594022 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -132.096 Base-Backbone interact. energy: 0.630 local terms energy: -142.080587 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -419.509987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224470 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.696 local terms energy: -101.673927 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -600.476722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746019 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.039 local terms energy: -161.717975 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.283 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -602.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277943 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.000 local terms energy: -166.901585 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -566.225348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687936 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -147.009 Base-Backbone interact. energy: -1.439 local terms energy: -155.859720 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -573.162305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766614 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -152.146 Base-Backbone interact. energy: 0.164 local terms energy: -146.995760 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.523301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.933318 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.938 local terms energy: -154.626909 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -520.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378957 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -146.832 Base-Backbone interact. energy: 2.668 local terms energy: -139.517040 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -502.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808122 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -134.066 Base-Backbone interact. energy: 2.612 local terms energy: -130.299145 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -515.061113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.061113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.926553 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.917 local terms energy: -134.966257 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -508.044746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383383 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.338 local terms energy: -126.915093 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -411.613320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.613320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528841 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -118.932 Base-Backbone interact. energy: 0.656 local terms energy: -117.389855 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 12.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -598.398317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690866 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.668517 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -598.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054068 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.001 local terms energy: -158.223722 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.617 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: 133 Temperature: 1.000000 Total energy: -561.629264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095529 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.146 local terms energy: -151.378728 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -42.752 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -557.050357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964659 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -144.371 Base-Backbone interact. energy: 0.348 local terms energy: -149.294436 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 1.914 (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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -548.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230589 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.660 local terms energy: -141.939974 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -531.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201960 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.628 local terms energy: -141.025407 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -526.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.608727 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -148.185 Base-Backbone interact. energy: -1.726 local terms energy: -126.032509 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -507.573691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640614 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.041 local terms energy: -129.587881 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -483.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099911 (E_RNA) where: Base-Base interactions energy: -352.779 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.508 local terms energy: -131.813547 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -421.877118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.323339 (E_RNA) where: Base-Base interactions energy: -323.860 where: short stacking energy: -119.159 Base-Backbone interact. energy: -1.518 local terms energy: -106.945565 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 10.446 (S_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: 134 Temperature: 0.900000 Total energy: -609.277527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405758 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.000 local terms energy: -166.209072 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -601.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030298 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.016 local terms energy: -163.345373 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -559.227455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924308 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -146.923 Base-Backbone interact. energy: 2.659 local terms energy: -156.911855 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -40.104 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -543.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610497 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -147.689 Base-Backbone interact. energy: -1.416 local terms energy: -145.433429 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -568.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621998 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.419 local terms energy: -150.354269 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -532.757976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.757976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208629 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -144.148 Base-Backbone interact. energy: 1.714 local terms energy: -137.873557 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.313 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.404710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.197483 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -135.426 Base-Backbone interact. energy: 0.075 local terms energy: -142.246682 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -525.539188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104907 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.470 local terms energy: -141.570771 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -404.566526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.996068 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -113.742 Base-Backbone interact. energy: 0.631 local terms energy: -118.566269 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -503.283349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.006648 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -140.329 Base-Backbone interact. energy: 4.480 local terms energy: -121.568609 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -618.853293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.853293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.874758 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.887 local terms energy: -174.262316 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.838911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868231 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.005 local terms energy: -163.416209 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.755 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -558.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302065 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -158.457 Base-Backbone interact. energy: 1.334 local terms energy: -139.672604 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.129606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649117 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.482 local terms energy: -152.082353 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -550.678306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.678306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487778 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.132 local terms energy: -142.218800 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -528.420886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.486256 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.914 local terms energy: -133.780354 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -502.465551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.465551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344299 (E_RNA) where: Base-Base interactions energy: -367.829 where: short stacking energy: -131.313 Base-Backbone interact. energy: 0.551 local terms energy: -137.066502 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -40.677 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -523.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435447 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.301 local terms energy: -130.401555 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -409.355906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608515 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -114.139 Base-Backbone interact. energy: 2.587 local terms energy: -121.892760 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 10.253 (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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -490.083280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.083280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893931 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.116 local terms energy: -117.929647 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -609.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842177 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.240 local terms energy: -169.145375 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.763 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: 136 Temperature: 0.950000 Total energy: -602.399404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486619 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.002 local terms energy: -168.695600 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.497 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -576.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812971 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.417 local terms energy: -155.831276 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -553.404113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380985 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.506 local terms energy: -152.173059 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -550.382115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.382115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101616 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.724 local terms energy: -147.669265 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.347 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023573 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -143.053 Base-Backbone interact. energy: -1.120 local terms energy: -137.264310 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -39.727 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -518.799311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513742 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.595 local terms energy: -147.619327 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.239 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -502.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591602 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -133.494 Base-Backbone interact. energy: 1.028 local terms energy: -135.897933 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -522.187461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714442 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -135.270 Base-Backbone interact. energy: 0.694 local terms energy: -131.584503 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -408.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.406744 (E_RNA) where: Base-Base interactions energy: -297.274 where: short stacking energy: -113.571 Base-Backbone interact. energy: 4.777 local terms energy: -120.909958 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 5.286 (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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782067 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.002 local terms energy: -160.922502 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.462 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -587.344731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530417 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.508 local terms energy: -157.249606 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -592.900631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321990 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.035613 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.854 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -550.756761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212260 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -147.434 Base-Backbone interact. energy: 1.166 local terms energy: -149.179335 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -538.897098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.897098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.621951 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -147.143 Base-Backbone interact. energy: 1.445 local terms energy: -147.949397 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -529.737023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499993 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -142.720 Base-Backbone interact. energy: 2.882 local terms energy: -141.580545 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -520.245790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083970 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.665 local terms energy: -124.958255 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -492.965796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925604 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -138.764 Base-Backbone interact. energy: 2.151 local terms energy: -121.457294 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -504.453438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620582 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -132.525 Base-Backbone interact. energy: 2.078 local terms energy: -142.237464 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -379.255419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.255419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415416 (E_RNA) where: Base-Base interactions energy: -290.924 where: short stacking energy: -107.963 Base-Backbone interact. energy: -1.022 local terms energy: -100.469579 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 13.160 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -590.471874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768833 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.475 local terms energy: -152.276871 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -604.741820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852806 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.043 local terms energy: -158.259105 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -561.913382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966600 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -150.448 Base-Backbone interact. energy: -1.732 local terms energy: -141.902842 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -579.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256062 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.360726 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -555.756323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339430 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -150.846 Base-Backbone interact. energy: 0.292 local terms energy: -150.911232 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -530.706660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458031 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -145.898 Base-Backbone interact. energy: -1.392 local terms energy: -139.345212 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 3.751 (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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -513.868811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.868811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285518 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.601 local terms energy: -132.467659 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -522.093318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.093318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.300214 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.490 local terms energy: -135.742247 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -500.963731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634258 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -137.928 Base-Backbone interact. energy: -1.151 local terms energy: -116.030203 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.110 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -391.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397974 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -116.324 Base-Backbone interact. energy: 1.111 local terms energy: -104.374760 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -591.818570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.818570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017880 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.648 local terms energy: -155.104654 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.792301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934769 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -163.522082 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -571.063745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371229 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.442 local terms energy: -155.711363 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -40.374 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -582.935264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196177 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.041 local terms energy: -148.667895 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -545.215029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702082 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.051 local terms energy: -143.391963 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.183519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.183519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523779 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -136.167 Base-Backbone interact. energy: 0.506 local terms energy: -144.743006 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -510.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.750882 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.188 local terms energy: -131.034340 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -491.750237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.268714 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.137 local terms energy: -132.560207 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -503.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.576858 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -133.053 Base-Backbone interact. energy: 0.901 local terms energy: -138.447055 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -394.099806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.004890 (E_RNA) where: Base-Base interactions energy: -283.425 where: short stacking energy: -94.145 Base-Backbone interact. energy: 1.696 local terms energy: -122.276083 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -602.373955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543968 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.000 local terms energy: -165.863657 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -587.820080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949881 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.354 local terms energy: -153.509660 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -589.197196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287237 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.001 local terms energy: -152.677371 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.240 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -549.106320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305275 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -143.411 Base-Backbone interact. energy: 3.512 local terms energy: -147.012535 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -550.866861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532028 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.375 local terms energy: -140.209229 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -541.693825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972017 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -137.776 Base-Backbone interact. energy: 1.256 local terms energy: -136.766834 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -510.603050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610934 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.981 local terms energy: -137.275712 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -513.251664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840929 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -137.156 Base-Backbone interact. energy: -1.153 local terms energy: -127.083139 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -36.386 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -509.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.173838 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -138.511 Base-Backbone interact. energy: 0.572 local terms energy: -128.713998 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -389.107400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.842831 (E_RNA) where: Base-Base interactions energy: -290.594 where: short stacking energy: -103.033 Base-Backbone interact. energy: 1.274 local terms energy: -107.522603 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 7.735 (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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -606.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790341 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.043 local terms energy: -166.737973 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -601.022206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408216 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.300 local terms energy: -161.620725 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.032039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178378 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.336 local terms energy: -158.985314 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -537.102886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644828 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -145.870 Base-Backbone interact. energy: 0.148 local terms energy: -134.731503 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -541.068923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648503 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.522 local terms energy: -142.402547 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.604 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -533.427688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060267 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -146.780 Base-Backbone interact. energy: 1.646 local terms energy: -137.914955 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -512.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.154592 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.254 local terms energy: -132.042032 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -517.762852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.057666 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -132.941 Base-Backbone interact. energy: -1.113 local terms energy: -128.736963 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -36.811 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -504.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506970 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -136.159 Base-Backbone interact. energy: -1.326 local terms energy: -136.837455 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -400.868543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.348772 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -110.692 Base-Backbone interact. energy: 3.671 local terms energy: -113.648018 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.905834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949207 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -164.563555 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -52.034 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -594.690527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759841 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.000 local terms energy: -151.869119 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.108 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -567.448518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689891 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.087 local terms energy: -149.865760 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -550.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314054 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -153.413 Base-Backbone interact. energy: 3.082 local terms energy: -139.813112 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -541.238559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552868 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.862 local terms energy: -144.710955 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109550 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.259 local terms energy: -140.187368 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -40.426 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -515.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797145 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -144.683 Base-Backbone interact. energy: 1.881 local terms energy: -127.267957 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -520.815400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664789 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.537 local terms energy: -134.392413 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -497.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129268 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -131.084 Base-Backbone interact. energy: 1.409 local terms energy: -130.620921 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.547 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -392.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.776081 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -114.506 Base-Backbone interact. energy: 2.952 local terms energy: -106.178148 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 8.671 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.732958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014806 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.928682 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -589.033183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362671 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.516 local terms energy: -163.866993 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.655 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.375836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933630 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.768237 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.614 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -541.414670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.414670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810401 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -144.621 Base-Backbone interact. energy: 1.201 local terms energy: -148.444593 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -553.208400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554881 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -150.184 Base-Backbone interact. energy: -1.547 local terms energy: -148.043869 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -530.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677258 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -146.002 Base-Backbone interact. energy: 0.763 local terms energy: -139.297379 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -522.049557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.049557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219063 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -139.725 Base-Backbone interact. energy: -1.268 local terms energy: -139.900600 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -41.925 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -480.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699991 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -133.816 Base-Backbone interact. energy: 0.638 local terms energy: -130.530861 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 7.284 (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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -517.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261390 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -141.534 Base-Backbone interact. energy: 0.237 local terms energy: -139.075128 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -43.324 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -387.882276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.882276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809760 (E_RNA) where: Base-Base interactions energy: -280.567 where: short stacking energy: -105.548 Base-Backbone interact. energy: 0.338 local terms energy: -116.580695 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 8.927 (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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -597.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129138 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.794 local terms energy: -161.113348 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.053673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.053673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770770 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.003 local terms energy: -170.017756 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.693758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853144 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.434178 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -549.310126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.057332 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.535 local terms energy: -150.667445 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -40.484 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.622091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.622091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143584 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.724 local terms energy: -145.435810 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -36.447 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -550.383535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125470 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -141.740 Base-Backbone interact. energy: 0.613 local terms energy: -153.771059 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -505.787632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858193 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -136.618 Base-Backbone interact. energy: -1.485 local terms energy: -119.542055 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -492.834962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561392 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -134.953 Base-Backbone interact. energy: 0.677 local terms energy: -135.283967 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.677 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242537 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.732 local terms energy: -118.688719 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -390.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.112078 (E_RNA) where: Base-Base interactions energy: -298.527 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.674 local terms energy: -100.911848 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 9.157 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -600.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399173 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.473 local terms energy: -161.476442 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.171762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389785 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.122 local terms energy: -163.138605 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -605.102190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.102190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316518 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.814 local terms energy: -163.777278 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -52.175 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -545.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100567 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.675 local terms energy: -150.615938 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -537.266189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.266189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830568 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -146.770 Base-Backbone interact. energy: 0.446 local terms energy: -144.386754 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.164760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.909580 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.496 local terms energy: -143.633607 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -524.061871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.416624 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.629 local terms energy: -129.923968 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.151341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765012 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -143.483 Base-Backbone interact. energy: 0.009 local terms energy: -128.651638 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -40.746 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -456.037861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.037861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.295269 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.225 local terms energy: -124.415801 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.748 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -409.425657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.060866 (E_RNA) where: Base-Base interactions energy: -304.547 where: short stacking energy: -111.318 Base-Backbone interact. energy: -1.052 local terms energy: -108.461580 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -607.683018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692877 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.006 local terms energy: -167.729715 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.698345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802129 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.391 local terms energy: -162.977193 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -45.780 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -564.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933146 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.394 local terms energy: -149.392358 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -40.034 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: 146 Temperature: 1.050000 Total energy: -589.040824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123366 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.211 local terms energy: -159.470243 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -562.311349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434995 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.639 local terms energy: -157.808483 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -523.483406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.483406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.534075 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -145.269 Base-Backbone interact. energy: 1.962 local terms energy: -133.759738 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -528.979563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621291 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.144 local terms energy: -136.827048 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.672 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -509.306168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.306168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.835061 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.421 local terms energy: -132.733204 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -507.589528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114521 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -142.470 Base-Backbone interact. energy: 1.197 local terms energy: -114.275081 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -40.082 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -392.935881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.935881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.326040 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.032 local terms energy: -107.085062 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607760 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.001 local terms energy: -171.798156 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -592.517228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904633 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.322 local terms energy: -153.718982 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -565.733560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667857 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.991 local terms energy: -154.272050 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.751508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011336 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.007 local terms energy: -169.212179 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.896 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -548.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672329 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -142.886 Base-Backbone interact. energy: -1.206 local terms energy: -148.794292 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -38.465 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -543.128232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346716 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -144.361 Base-Backbone interact. energy: -1.075 local terms energy: -132.221813 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -517.121930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017302 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -143.157 Base-Backbone interact. energy: 4.682 local terms energy: -138.478811 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -518.664453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953617 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -139.787 Base-Backbone interact. energy: 0.119 local terms energy: -136.303457 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790168 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -132.136 Base-Backbone interact. energy: -1.375 local terms energy: -132.931753 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -394.405019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.405019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.971034 (E_RNA) where: Base-Base interactions energy: -296.407 where: short stacking energy: -116.827 Base-Backbone interact. energy: 2.206 local terms energy: -114.770462 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 14.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -618.604638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.604638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.899628 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.124 local terms energy: -174.225949 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -580.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462155 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.955 local terms energy: -149.479732 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.014449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.366409 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.284 local terms energy: -161.109949 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -544.376877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883900 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.927 local terms energy: -121.780653 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.507 (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: 148 Temperature: 1.100000 Total energy: -536.872731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532406 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.193 local terms energy: -149.993488 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -542.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.227378 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -147.571 Base-Backbone interact. energy: 3.832 local terms energy: -144.082248 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -508.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209594 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.078 local terms energy: -134.027898 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.527582 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -132.661 Base-Backbone interact. energy: 8.195 local terms energy: -129.975080 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -504.058476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.723053 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.514 local terms energy: -116.831911 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -39.776 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -388.020189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.137864 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -100.228 Base-Backbone interact. energy: 0.442 local terms energy: -118.099608 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 13.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.709562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.709562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863429 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.000 local terms energy: -166.296671 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -52.182 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: 149 Temperature: 0.950000 Total energy: -600.706887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908946 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.000 local terms energy: -166.532329 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -574.877446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179411 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.495 local terms energy: -150.307998 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -543.639263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329582 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -145.561 Base-Backbone interact. energy: -1.929 local terms energy: -143.065635 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -533.454041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.095135 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -138.871 Base-Backbone interact. energy: 1.139 local terms energy: -136.896334 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -38.027 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -540.308622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015913 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -144.770 Base-Backbone interact. energy: 2.175 local terms energy: -142.679771 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -42.098 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -502.848860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.483903 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.185 local terms energy: -120.735047 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -35.160 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -520.866695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294769 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -145.042 Base-Backbone interact. energy: -1.135 local terms energy: -113.484147 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.820 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -483.873467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.577394 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.302 local terms energy: -106.701550 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -400.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.090875 (E_RNA) where: Base-Base interactions energy: -299.201 where: short stacking energy: -102.764 Base-Backbone interact. energy: 0.635 local terms energy: -107.525468 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.638784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.084331 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.413 local terms energy: -170.966937 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -603.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924454 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -158.866047 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -570.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754768 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.409 local terms energy: -158.151145 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.684 (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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -554.899491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659273 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.994 local terms energy: -153.255783 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -540.445395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190917 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -144.540 Base-Backbone interact. energy: 0.870 local terms energy: -147.451269 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -523.717746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453973 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -138.461 Base-Backbone interact. energy: 3.008 local terms energy: -138.490587 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.606 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -528.349715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984642 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.353 local terms energy: -142.241233 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -494.268303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.988016 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.069 local terms energy: -120.078639 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -37.950 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -485.122695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259179 (E_RNA) where: Base-Base interactions energy: -353.383 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.360 local terms energy: -136.516518 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -410.294092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.294092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942592 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.449 local terms energy: -109.473086 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -603.867891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029304 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.187118 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -586.098578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550027 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.355 local terms energy: -152.260474 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -595.645060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912161 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.001 local terms energy: -167.026319 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.155 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -543.074583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.302658 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -143.704 Base-Backbone interact. energy: -1.316 local terms energy: -141.228284 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -544.893533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132465 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -146.154 Base-Backbone interact. energy: 0.385 local terms energy: -140.186306 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.571 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -541.890158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329643 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.135 local terms energy: -139.029622 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.981892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532327 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -138.288 Base-Backbone interact. energy: 1.711 local terms energy: -124.891664 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -513.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.805499 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.016 local terms energy: -122.162413 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -508.503128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704929 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.297 local terms energy: -132.105030 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -421.444857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.620892 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -111.884 Base-Backbone interact. energy: 1.685 local terms energy: -122.598469 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 7.176 (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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.753379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866742 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.002 local terms energy: -169.834527 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -579.510775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599162 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.277 local terms energy: -153.028590 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -595.106770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232197 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.003 local terms energy: -154.440155 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -555.593349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621258 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.626 local terms energy: -150.812186 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -43.257 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -529.079513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.079513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732096 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -146.209 Base-Backbone interact. energy: 1.503 local terms energy: -138.647117 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -37.485 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -546.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697260 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.830 local terms energy: -150.258013 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -524.428995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875437 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -143.535 Base-Backbone interact. energy: 0.141 local terms energy: -135.598224 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -499.844155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.844155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600999 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -135.738 Base-Backbone interact. energy: 0.737 local terms energy: -127.781434 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 6.757 (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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -497.664824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578217 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -139.303 Base-Backbone interact. energy: -1.092 local terms energy: -129.106316 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -460.194029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.194029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859951 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -131.552 Base-Backbone interact. energy: 0.734 local terms energy: -104.944980 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -594.752478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858033 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.000 local terms energy: -163.213834 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -607.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296492 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.123 local terms energy: -173.585958 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -53.212 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -578.124921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275037 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.291 local terms energy: -157.703715 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -558.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900817 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -138.014 Base-Backbone interact. energy: 2.021 local terms energy: -160.804775 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -43.544 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -547.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300753 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -144.682 Base-Backbone interact. energy: 0.624 local terms energy: -138.511351 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -538.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034748 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -141.868 Base-Backbone interact. energy: 2.595 local terms energy: -144.487705 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -519.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896062 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -145.964 Base-Backbone interact. energy: 4.428 local terms energy: -134.581540 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -37.176 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -497.437362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973760 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.376 local terms energy: -130.330528 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -490.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875119 (E_RNA) where: Base-Base interactions energy: -366.239 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.136 local terms energy: -126.143077 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -445.656448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.656448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.416439 (E_RNA) where: Base-Base interactions energy: -336.352 where: short stacking energy: -122.829 Base-Backbone interact. energy: 1.177 local terms energy: -114.241478 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -587.986837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174341 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.009 local terms energy: -155.165548 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -47.875 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450891 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.003 local terms energy: -158.417418 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -580.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512495 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.670 local terms energy: -154.449738 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -555.074991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511073 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -150.792 Base-Backbone interact. energy: 2.337 local terms energy: -151.496946 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -546.919493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953719 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.742 local terms energy: -142.791415 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.029 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -544.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.004766 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.551 local terms energy: -139.625837 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.862977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153512 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.050 local terms energy: -119.305319 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.269 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -512.836375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745062 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -131.206 Base-Backbone interact. energy: -0.345 local terms energy: -140.670085 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 1.909 (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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -476.625809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.625809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449167 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.486 local terms energy: -134.581581 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 5.823 (S_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: 154 Temperature: 1.350000 Total energy: -475.195194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.248356 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -130.981 Base-Backbone interact. energy: 0.303 local terms energy: -128.482594 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -592.440189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608329 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.043 local terms energy: -157.233255 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -609.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555572 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.238 local terms energy: -164.792256 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.951229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296346 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.470 local terms energy: -158.770124 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -552.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863144 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.134 local terms energy: -149.449165 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -546.134358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943459 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.492 local terms energy: -150.114760 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -523.208794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048129 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.340 local terms energy: -127.901609 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -519.453974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.316813 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -142.434 Base-Backbone interact. energy: -2.077 local terms energy: -137.241329 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 2.863 (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: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -508.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114049 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -136.085 Base-Backbone interact. energy: 0.394 local terms energy: -128.886856 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -463.136501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.136501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180306 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -122.396 Base-Backbone interact. energy: 2.418 local terms energy: -127.745663 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -487.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.188526 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -126.231 Base-Backbone interact. energy: -1.704 local terms energy: -131.482488 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484203 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.082 local terms energy: -176.670842 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -48.272 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -583.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584134 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.002 local terms energy: -152.074476 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -562.343701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587691 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -148.400 Base-Backbone interact. energy: 1.234 local terms energy: -142.770928 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -43.113 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -573.244146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443914 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.266 local terms energy: -150.802595 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -44.502 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -552.558642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454457 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -152.232 Base-Backbone interact. energy: -1.131 local terms energy: -137.530999 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -539.347305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.347305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808100 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -149.980 Base-Backbone interact. energy: 0.007 local terms energy: -136.720806 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -40.891 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -525.328289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921530 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.076 local terms energy: -121.560265 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.460 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -514.156492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.156492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115458 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -132.047 Base-Backbone interact. energy: -1.571 local terms energy: -142.663994 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -509.047487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917112 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -138.445 Base-Backbone interact. energy: -2.500 local terms energy: -129.869600 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -438.747623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.747623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379871 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -123.665 Base-Backbone interact. energy: 0.133 local terms energy: -116.929581 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 4.632 (S_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: 157 Temperature: 0.900000 Total energy: -610.103111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511123 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.042 local terms energy: -168.157633 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.972691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.110704 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.168 local terms energy: -158.773811 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -563.150616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331363 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -145.740 Base-Backbone interact. energy: -1.334 local terms energy: -151.820645 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -38.992 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -557.197370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987012 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -147.728 Base-Backbone interact. energy: 0.429 local terms energy: -146.110483 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -550.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214427 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.308 local terms energy: -134.448800 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -543.320884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830974 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.169 local terms energy: -140.705375 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -39.741 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -521.709036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224324 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -135.359 Base-Backbone interact. energy: 1.338 local terms energy: -128.654741 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -517.825121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548255 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -138.149 Base-Backbone interact. energy: 3.008 local terms energy: -131.150086 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.870622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358461 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.054 local terms energy: -129.045639 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -427.482532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.319867 (E_RNA) where: Base-Base interactions energy: -298.722 where: short stacking energy: -101.243 Base-Backbone interact. energy: 1.535 local terms energy: -137.132612 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434597 (E_RNA) where: Base-Base interactions energy: -444.590 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.000 local terms energy: -163.992338 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.899229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900229 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.000 local terms energy: -157.222189 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.001 (S_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: 158 Temperature: 1.000000 Total energy: -568.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566248 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -152.022 Base-Backbone interact. energy: 4.648 local terms energy: -157.474012 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -549.536704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514084 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.159 local terms energy: -143.615174 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -559.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894675 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.513 local terms energy: -152.185430 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -530.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288694 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.766 local terms energy: -134.221891 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.732570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.732570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523322 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.172 local terms energy: -142.093710 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -38.076 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -496.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476501 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.330 local terms energy: -117.715115 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -502.071346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.171778 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -137.902 Base-Backbone interact. energy: 1.840 local terms energy: -124.442433 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -428.150958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.150958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.519262 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.541 local terms energy: -117.019596 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.931670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022602 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.001 local terms energy: -171.493861 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.944488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341699 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.002 local terms energy: -167.300638 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.397 (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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -563.492706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696631 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.679 local terms energy: -147.176763 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -568.375559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479276 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.487 local terms energy: -150.418655 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -538.456690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.028591 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -147.558 Base-Backbone interact. energy: 0.575 local terms energy: -140.294270 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -41.658 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -531.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233708 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -146.428 Base-Backbone interact. energy: 0.052 local terms energy: -130.912277 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.885979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429267 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.417 local terms energy: -121.848352 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -38.066 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -493.727530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092792 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -141.564 Base-Backbone interact. energy: -1.567 local terms energy: -126.607973 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 2.365 (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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -493.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.995415 (E_RNA) where: Base-Base interactions energy: -369.427 where: short stacking energy: -143.187 Base-Backbone interact. energy: 4.651 local terms energy: -131.219606 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -481.546403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279746 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -132.555 Base-Backbone interact. energy: 2.814 local terms energy: -117.163905 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.229616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345746 (E_RNA) where: Base-Base interactions energy: -452.597 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.041 local terms energy: -153.707721 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.066539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195181 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.003 local terms energy: -170.296345 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -567.220991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503546 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -160.070 Base-Backbone interact. energy: -1.137 local terms energy: -151.434262 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -571.869967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257979 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.649 local terms energy: -143.291069 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -543.836499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.836499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211955 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.758 local terms energy: -141.734928 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.875 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -539.989069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344188 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -145.623 Base-Backbone interact. energy: 1.486 local terms energy: -145.711704 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -507.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058952 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -138.434 Base-Backbone interact. energy: -2.235 local terms energy: -129.674927 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -506.972834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086463 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.589 local terms energy: -121.652964 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -489.068037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.566209 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.813 local terms energy: -142.389681 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -495.240614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464749 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -127.984 Base-Backbone interact. energy: 1.371 local terms energy: -134.268993 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.828190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999061 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.151057 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.307 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -598.189550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337854 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.156 local terms energy: -159.544116 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -559.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977548 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.261 local terms energy: -147.252859 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -562.413002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505449 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.770 local terms energy: -143.838610 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -542.790839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.790839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659720 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.017 local terms energy: -147.961145 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -36.698 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -531.613860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144567 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -142.737 Base-Backbone interact. energy: 0.145 local terms energy: -133.401723 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -511.734056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882731 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -136.459 Base-Backbone interact. energy: -1.114 local terms energy: -124.925023 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -498.110643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.952073 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -138.671 Base-Backbone interact. energy: -1.550 local terms energy: -131.541867 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -496.446890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007888 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -144.024 Base-Backbone interact. energy: 0.658 local terms energy: -121.747074 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -475.275049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.275049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830897 (E_RNA) where: Base-Base interactions energy: -354.512 where: short stacking energy: -127.912 Base-Backbone interact. energy: 2.789 local terms energy: -126.108344 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.508496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785899 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.156 local terms energy: -161.880833 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720389 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.123 local terms energy: -163.591397 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.426 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -570.885426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242662 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.536 local terms energy: -140.014208 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -548.091880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486849 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -149.509 Base-Backbone interact. energy: 0.129 local terms energy: -142.463047 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -536.611971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966395 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -149.299 Base-Backbone interact. energy: -1.136 local terms energy: -133.227616 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -39.199 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -523.218771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.218771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873680 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.633 local terms energy: -137.377379 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -511.481212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313952 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -145.040 Base-Backbone interact. energy: -1.501 local terms energy: -133.537093 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -488.674885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.674885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937873 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -129.980 Base-Backbone interact. energy: 4.758 local terms energy: -134.364054 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -35.642 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -513.310098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677694 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.331 local terms energy: -131.620953 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -39.363 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -472.580441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.580441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579130 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -125.127 Base-Backbone interact. energy: -1.567 local terms energy: -125.227344 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -615.605026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695163 (E_RNA) where: Base-Base interactions energy: -448.896 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.000 local terms energy: -166.945406 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -573.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244689 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.701 local terms energy: -150.800042 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008352 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -166.417207 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -535.992515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821176 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.111 local terms energy: -137.260925 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.506570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940920 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.337 local terms energy: -134.352787 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -536.277140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735358 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -142.366 Base-Backbone interact. energy: 0.625 local terms energy: -140.955304 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -518.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227104 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -135.033 Base-Backbone interact. energy: 1.691 local terms energy: -131.404746 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -500.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315129 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -134.981 Base-Backbone interact. energy: -2.308 local terms energy: -126.289080 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -510.102978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.102978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.344120 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.069 local terms energy: -134.340580 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -483.194494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.194494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.342615 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.207 local terms energy: -123.477004 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -38.017 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.253969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.253969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484485 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.000 local terms energy: -167.729107 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.164 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -577.571566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675126 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.468 local terms energy: -143.407049 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -589.646663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839611 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.452382 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -566.283947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831365 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -148.796 Base-Backbone interact. energy: 1.757 local terms energy: -150.912301 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -44.912 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.818939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.926349 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.093 local terms energy: -140.699274 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.916 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -537.085034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240899 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -146.840 Base-Backbone interact. energy: 2.371 local terms energy: -132.439082 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -36.303 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -523.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868318 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.754 local terms energy: -129.910316 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -39.115 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -519.153638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560408 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -141.908 Base-Backbone interact. energy: 1.315 local terms energy: -123.195991 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -491.557889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066230 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.535 local terms energy: -128.822131 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -33.609 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -492.477845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590987 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -134.706 Base-Backbone interact. energy: 1.189 local terms energy: -136.303820 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.451488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.451488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900346 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.000 local terms energy: -163.883807 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205835 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.000 local terms energy: -166.639420 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.445 (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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.939508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028587 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.724 local terms energy: -151.757330 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -544.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156816 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -149.741 Base-Backbone interact. energy: 0.560 local terms energy: -133.147513 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -37.045 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: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -558.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784324 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -149.979 Base-Backbone interact. energy: 0.751 local terms energy: -150.266355 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -519.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029365 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -144.319 Base-Backbone interact. energy: 1.283 local terms energy: -140.510699 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.653 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -521.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.947776 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -136.748 Base-Backbone interact. energy: 0.872 local terms energy: -133.907709 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.999 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -496.849477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338360 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -135.537 Base-Backbone interact. energy: 0.552 local terms energy: -126.958814 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.199 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -486.923817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948549 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -136.312 Base-Backbone interact. energy: 4.098 local terms energy: -125.575760 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -498.025066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870321 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.176 local terms energy: -128.682230 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -33.203 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.795397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.214425 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.798336 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.687 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.687683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895083 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -165.780431 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -574.357258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782109 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.371 local terms energy: -151.939457 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -553.101136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626753 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -151.917 Base-Backbone interact. energy: 0.526 local terms energy: -140.061757 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 3.526 (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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -534.890373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109685 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -149.875 Base-Backbone interact. energy: -1.342 local terms energy: -134.754675 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.007 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -542.057398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067603 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.695 local terms energy: -145.487788 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.893 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -524.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929519 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.158 local terms energy: -133.742974 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.197 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -500.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757591 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.274 local terms energy: -142.761087 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -485.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080197 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -136.420 Base-Backbone interact. energy: 0.420 local terms energy: -118.422104 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -512.408068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806068 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.369 local terms energy: -130.737997 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -38.707 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: 167 Temperature: 0.900000 Total energy: -617.441312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.441312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.634898 (E_RNA) where: Base-Base interactions energy: -451.544 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.001 local terms energy: -166.090767 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -585.300008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672974 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.240 local terms energy: -146.916509 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889302 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.625 local terms energy: -156.465567 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.007 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -564.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170008 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -146.512 Base-Backbone interact. energy: 0.502 local terms energy: -150.038976 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -42.787 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -550.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928207 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -145.549 Base-Backbone interact. energy: -1.482 local terms energy: -155.095766 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -530.516799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112277 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -151.543 Base-Backbone interact. energy: 7.167 local terms energy: -137.690768 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -41.575 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -516.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748131 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -141.076 Base-Backbone interact. energy: 6.464 local terms energy: -129.551343 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -503.638826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.638826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895632 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -135.000 Base-Backbone interact. energy: 1.618 local terms energy: -123.617296 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -33.903 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -495.344417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488837 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.442 local terms energy: -110.895005 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -473.112206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.269983 (E_RNA) where: Base-Base interactions energy: -358.514 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.005 local terms energy: -117.751007 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -587.037813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129314 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -159.987 Base-Backbone interact. energy: -1.081 local terms energy: -155.906357 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -608.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387900 (E_RNA) where: Base-Base interactions energy: -448.791 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -159.597107 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -563.350987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184274 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.824 local terms energy: -146.383166 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.180 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -579.397610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707511 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.159 local terms energy: -159.613954 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.421 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -554.140244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041706 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -145.333 Base-Backbone interact. energy: 0.108 local terms energy: -144.266984 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -41.173 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -528.843840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.749987 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -140.758 Base-Backbone interact. energy: 0.470 local terms energy: -134.561840 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.727288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.494607 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.799 local terms energy: -122.037981 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -33.712 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -520.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.853297 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -139.415 Base-Backbone interact. energy: 0.593 local terms energy: -135.959674 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.245430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408966 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -126.543 Base-Backbone interact. energy: 3.188 local terms energy: -134.556538 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -482.475753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248785 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -141.421 Base-Backbone interact. energy: 0.419 local terms energy: -121.081351 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -586.476559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837766 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.885 local terms energy: -153.001666 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.648 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -570.346052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256668 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.864 local terms energy: -152.512558 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -591.675186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964610 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -160.142037 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -579.870751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153749 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.239 local terms energy: -157.761563 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.323548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611519 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.396 local terms energy: -141.247781 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -529.703939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.703939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071793 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.237 local terms energy: -132.996453 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.059 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: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -520.513175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173456 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -138.688 Base-Backbone interact. energy: 0.658 local terms energy: -143.806623 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.786372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.786372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048670 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -137.274 Base-Backbone interact. energy: 1.184 local terms energy: -139.944636 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -504.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598278 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.515 local terms energy: -120.269467 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -503.365368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.365368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109157 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.463 local terms energy: -122.931172 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -578.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658429 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.992 local terms energy: -154.734768 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -581.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620120 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.445 local terms energy: -149.844474 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -589.521775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745064 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.012 local terms energy: -158.571910 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.816 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -582.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515645 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -151.696610 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -545.424153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430453 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -138.006 Base-Backbone interact. energy: 2.864 local terms energy: -149.859262 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -520.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107133 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.953 local terms energy: -143.644372 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -36.227 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: 170 Temperature: 1.200000 Total energy: -525.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868519 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -135.020 Base-Backbone interact. energy: -1.511 local terms energy: -141.211864 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.979 (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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -498.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.395581 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -138.018 Base-Backbone interact. energy: -1.867 local terms energy: -126.568339 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -502.047313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.047313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609071 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.735 local terms energy: -117.133216 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -487.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164863 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.955 local terms energy: -108.316731 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -9.477 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -572.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389217 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -153.914 Base-Backbone interact. energy: 2.525 local terms energy: -149.231475 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.132 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -581.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410161 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.340 local terms energy: -156.340674 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -586.842877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087595 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.031542 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -595.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044567 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.000 local terms energy: -165.412553 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.121 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -548.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460412 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.275 local terms energy: -138.047594 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -538.001773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708979 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -145.756 Base-Backbone interact. energy: -1.046 local terms energy: -131.211640 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -39.578 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: 171 Temperature: 1.200000 Total energy: -504.813696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169041 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -129.266 Base-Backbone interact. energy: 4.266 local terms energy: -133.422645 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -505.761695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079121 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -135.545 Base-Backbone interact. energy: 1.652 local terms energy: -135.936787 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -521.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634843 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -147.634 Base-Backbone interact. energy: 1.275 local terms energy: -139.566330 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 4.776 (S_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: 171 Temperature: 1.350000 Total energy: -505.849285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522325 (E_RNA) where: Base-Base interactions energy: -386.054 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.039 local terms energy: -120.556035 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -593.056973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136520 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.360 local terms energy: -161.367553 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -571.297952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064475 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.228 local terms energy: -144.976052 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -40.281 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -588.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734912 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.005 local terms energy: -153.084212 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -591.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248857 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.001 local terms energy: -164.726171 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.767981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489458 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.328 local terms energy: -149.626439 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 3.721 (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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -531.539013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647922 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.634 local terms energy: -139.770922 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -500.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.152133 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.079 local terms energy: -118.626126 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -35.075 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.161910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434257 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.988 local terms energy: -126.428230 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -481.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600133 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.247 local terms energy: -122.399169 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -487.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514324 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.390 local terms energy: -133.294586 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 2.372 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -594.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994189 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.126 local terms energy: -156.018918 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.076909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171647 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.002 local terms energy: -162.902100 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.657 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: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -568.384787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193465 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -155.455 Base-Backbone interact. energy: -1.594 local terms energy: -152.768044 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -554.134207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446101 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.902 local terms energy: -149.791836 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.783 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -583.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942357 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.002 local terms energy: -158.031009 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -536.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653892 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -140.387 Base-Backbone interact. energy: -1.897 local terms energy: -147.213532 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -516.993390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609823 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -137.891 Base-Backbone interact. energy: 0.069 local terms energy: -128.721660 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -38.101 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -516.256929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.256929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409335 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -134.905 Base-Backbone interact. energy: 2.388 local terms energy: -137.772658 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.938 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -510.929387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.929387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077630 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -147.483 Base-Backbone interact. energy: 1.016 local terms energy: -124.932501 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.264 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -481.073759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.149041 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -137.841 Base-Backbone interact. energy: 2.326 local terms energy: -133.262855 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 6.075 (S_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: 174 Temperature: 0.900000 Total energy: -600.283794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297278 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.060 local terms energy: -160.636595 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.013 (S_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: 174 Temperature: 0.950000 Total energy: -590.830670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900565 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.064 local terms energy: -159.980309 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -563.426458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880068 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.933 local terms energy: -149.481746 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.813 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -562.504743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982534 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -149.771 Base-Backbone interact. energy: 0.941 local terms energy: -149.456833 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -41.884 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -573.619367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360867 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.031136 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.784028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538318 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.191 local terms energy: -140.413898 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -507.660016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429140 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.430 local terms energy: -121.073571 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -515.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811026 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.151 local terms energy: -133.331098 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -512.538097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486926 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -147.201 Base-Backbone interact. energy: -1.090 local terms energy: -126.252060 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -460.440917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.550949 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.876 local terms energy: -110.875745 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.884377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.884377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633883 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -166.054 Base-Backbone interact. energy: 0.688 local terms energy: -167.206966 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -574.044767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445380 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.171 local terms energy: -158.026660 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -570.739609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902889 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.280 local terms energy: -151.298382 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.014388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185601 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.575 local terms energy: -157.882024 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -548.112235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465561 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -148.121 Base-Backbone interact. energy: 4.400 local terms energy: -145.111659 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.353 (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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -539.784319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501344 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.864 local terms energy: -142.696829 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -516.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743035 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.286 local terms energy: -133.443399 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -503.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499557 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -137.969 Base-Backbone interact. energy: 1.044 local terms energy: -125.035118 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -500.648808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.540475 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.297 local terms energy: -135.993819 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -484.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.330227 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.464 local terms energy: -118.897111 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492777 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.001 local terms energy: -162.672890 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.230 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -571.902324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319816 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -158.041 Base-Backbone interact. energy: 2.504 local terms energy: -140.144267 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.015850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184396 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.231 local terms energy: -148.741194 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.108975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289903 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.031 local terms energy: -156.447821 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.085 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -545.089145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208989 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.445 local terms energy: -148.856633 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -41.182 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -543.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840929 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.353 local terms energy: -138.615422 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.629 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -534.367914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008781 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.156 local terms energy: -134.897630 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -522.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.984152 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.587 local terms energy: -133.869946 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -515.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082526 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.599 local terms energy: -141.711373 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -37.609 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -469.261832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.261832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222518 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.420 local terms energy: -126.679993 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 8.961 (S_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: 177 Temperature: 0.900000 Total energy: -604.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462273 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.002 local terms energy: -160.536044 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -583.880683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148156 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.357 local terms energy: -159.120113 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -567.701098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087633 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -160.051 Base-Backbone interact. energy: 1.070 local terms energy: -145.130332 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.387 (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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -549.160997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520797 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.680 local terms energy: -136.231288 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -569.233520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683844 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.125 local terms energy: -143.701597 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -530.234262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.691873 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.339 local terms energy: -120.847156 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.645 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -520.467601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.467601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909058 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.523 local terms energy: -136.917470 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -509.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888826 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.026 local terms energy: -116.940085 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.338 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -540.377581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480309 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -139.448 Base-Backbone interact. energy: 0.783 local terms energy: -145.250467 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -515.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258078 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.087 local terms energy: -127.204563 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -41.653 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -591.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765661 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.304 local terms energy: -152.559356 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.988 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -598.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341636 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.123 local terms energy: -155.082695 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.449 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -553.082863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765075 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -154.144 Base-Backbone interact. energy: -1.756 local terms energy: -142.440178 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -555.217123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592829 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -151.562 Base-Backbone interact. energy: 1.945 local terms energy: -140.320702 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -576.064802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374523 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.042 local terms energy: -151.190908 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -534.211302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.211302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086711 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -148.398 Base-Backbone interact. energy: 1.810 local terms energy: -137.451892 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -39.721 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -529.335341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338762 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -150.544 Base-Backbone interact. energy: 1.567 local terms energy: -136.725147 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -506.604705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087899 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -136.476 Base-Backbone interact. energy: -1.023 local terms energy: -141.357089 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -35.716 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -503.605345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.605345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432541 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -139.473 Base-Backbone interact. energy: -1.540 local terms energy: -125.109675 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -504.047396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.047396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.883348 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -137.750 Base-Backbone interact. energy: 1.859 local terms energy: -128.674999 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.215 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -593.203689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480340 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.438 local terms energy: -166.381520 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -594.466900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700775 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.000 local terms energy: -156.855890 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -51.183 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -555.278689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.278689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341484 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.064 local terms energy: -146.581700 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -589.015013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161710 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -150.394734 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -553.832566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613868 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -151.579 Base-Backbone interact. energy: 0.780 local terms energy: -141.646038 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -532.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055710 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -144.685 Base-Backbone interact. energy: 3.430 local terms energy: -143.709044 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -526.448429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.407624 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -141.098 Base-Backbone interact. energy: -1.049 local terms energy: -135.771716 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -512.317478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325890 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.183 local terms energy: -134.753858 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -494.913633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.913633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.985413 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -140.458 Base-Backbone interact. energy: 2.747 local terms energy: -131.604099 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -503.322573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.322573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384922 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -148.123 Base-Backbone interact. energy: 1.127 local terms energy: -125.764429 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.855 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.648291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744696 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.003 local terms energy: -169.343205 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -589.158624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310046 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.553 local terms energy: -156.939442 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -590.914085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173971 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.166308 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.548616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154763 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -153.971 Base-Backbone interact. energy: -1.151 local terms energy: -140.630651 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -539.592877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.592877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275734 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.084 local terms energy: -133.836436 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -535.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350720 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -147.385 Base-Backbone interact. energy: 0.148 local terms energy: -144.510870 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -527.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146634 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -143.499 Base-Backbone interact. energy: -1.546 local terms energy: -138.592744 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -498.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888853 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.608 local terms energy: -121.117097 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -514.568770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.568770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074945 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -139.034 Base-Backbone interact. energy: 2.650 local terms energy: -125.263954 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -471.671253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.671253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.099574 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.107 local terms energy: -129.500741 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.704824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244897 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.004 local terms energy: -164.515298 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.622 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.384419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528042 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.004 local terms energy: -156.431487 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -572.545314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568403 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.200 local terms energy: -148.195442 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -543.401576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701892 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -142.337 Base-Backbone interact. energy: -1.714 local terms energy: -135.011269 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -539.390703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895001 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -147.910 Base-Backbone interact. energy: 2.990 local terms energy: -144.581223 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -547.178051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540776 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -145.322 Base-Backbone interact. energy: 0.375 local terms energy: -141.515438 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -535.167465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020427 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.791 local terms energy: -145.413829 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.853 (S_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: 181 Temperature: 1.250000 Total energy: -513.339716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.339716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405154 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.663 local terms energy: -136.839034 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -507.974000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.300617 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.967 local terms energy: -134.453701 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -471.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945899 (E_RNA) where: Base-Base interactions energy: -356.256 where: short stacking energy: -127.443 Base-Backbone interact. energy: 1.471 local terms energy: -126.161347 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -615.715693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.715693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.945430 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.541845 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -52.211 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.654670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010808 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.041 local terms energy: -154.665745 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -573.431289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941958 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -157.830 Base-Backbone interact. energy: 2.615 local terms energy: -144.777091 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.234316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491568 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.214 local terms energy: -150.987156 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -546.266792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594827 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -151.603 Base-Backbone interact. energy: 0.606 local terms energy: -142.411030 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -546.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.830246 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.826 local terms energy: -143.090559 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -527.778016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214224 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.109 local terms energy: -136.918293 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.612520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.612520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095135 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -139.354 Base-Backbone interact. energy: 0.549 local terms energy: -130.498221 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -36.047 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -513.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.409332 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.249 local terms energy: -131.944420 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -470.061427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.061427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383871 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.024 local terms energy: -125.108895 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051991 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.000 local terms energy: -177.881165 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -598.201268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453848 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.381879 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -567.323920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.323920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939100 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -148.029 Base-Backbone interact. energy: 3.658 local terms energy: -153.534301 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -569.599233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764866 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.150 local terms energy: -151.872431 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -563.861879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370406 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.155 local terms energy: -147.964568 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -41.534 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -522.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559473 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -141.833 Base-Backbone interact. energy: -1.064 local terms energy: -130.546259 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -534.283133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423407 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.637 local terms energy: -134.337886 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -506.398467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.161372 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -136.986 Base-Backbone interact. energy: 0.912 local terms energy: -125.795614 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -516.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854791 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.478 local terms energy: -136.876687 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -458.660615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.597251 (E_RNA) where: Base-Base interactions energy: -348.006 where: short stacking energy: -131.378 Base-Backbone interact. energy: 9.537 local terms energy: -125.127725 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -596.079377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327803 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.002 local terms energy: -159.267134 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -48.994 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: 184 Temperature: 0.950000 Total energy: -602.395165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536067 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.000 local terms energy: -159.619607 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -574.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813307 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.230 local terms energy: -154.236659 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -557.731939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830485 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -150.068 Base-Backbone interact. energy: 1.094 local terms energy: -137.632809 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.099 (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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -547.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.267507 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.359 local terms energy: -147.008698 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -525.550353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457490 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -146.515 Base-Backbone interact. energy: 0.556 local terms energy: -130.726711 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -523.082016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650567 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -148.537 Base-Backbone interact. energy: 1.664 local terms energy: -128.963971 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -524.285004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.285004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.682098 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -148.454 Base-Backbone interact. energy: 0.400 local terms energy: -124.269579 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -513.496628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722885 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.484 local terms energy: -135.547471 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -477.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918603 (E_RNA) where: Base-Base interactions energy: -345.895 where: short stacking energy: -135.899 Base-Backbone interact. energy: 0.415 local terms energy: -138.438315 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 6.205 (S_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: 185 Temperature: 0.900000 Total energy: -597.474028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572192 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.000 local terms energy: -166.571471 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.226 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: 185 Temperature: 0.950000 Total energy: -608.340073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477498 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.000 local terms energy: -170.169005 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -570.617991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900006 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.494 local terms energy: -147.611374 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -555.801327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.801327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073977 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.216 local terms energy: -152.615989 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -552.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826805 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.483 local terms energy: -132.231577 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -526.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268537 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -142.763 Base-Backbone interact. energy: 1.572 local terms energy: -136.150898 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.113292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275750 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -139.643 Base-Backbone interact. energy: 0.911 local terms energy: -130.878529 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -37.402 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -514.176842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541630 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.149 local terms energy: -142.579417 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 2.365 (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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.460745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403128 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -135.247 Base-Backbone interact. energy: -2.523 local terms energy: -119.886896 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -465.017653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.017653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.236582 (E_RNA) where: Base-Base interactions energy: -362.664 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.291 local terms energy: -103.281910 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -594.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895341 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.003 local terms energy: -159.365780 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -599.150686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488416 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.046 local terms energy: -160.674636 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -574.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926833 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.127 local terms energy: -157.773773 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -566.521462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673441 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -146.213 Base-Backbone interact. energy: -1.425 local terms energy: -149.778025 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.825 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -552.594763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092947 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -153.882 Base-Backbone interact. energy: 0.618 local terms energy: -136.454819 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -542.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.831054 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -140.107 Base-Backbone interact. energy: -1.342 local terms energy: -141.665537 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -511.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477174 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -142.301 Base-Backbone interact. energy: 0.536 local terms energy: -124.634444 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -34.735 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -515.222960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214742 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -141.730 Base-Backbone interact. energy: -2.265 local terms energy: -131.263257 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -518.493825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955795 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -136.942 Base-Backbone interact. energy: -1.499 local terms energy: -141.019237 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -476.184564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.520275 (E_RNA) where: Base-Base interactions energy: -346.591 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.038 local terms energy: -135.891519 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 6.336 (S_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: 187 Temperature: 0.900000 Total energy: -605.298192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493044 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.009 local terms energy: -168.262378 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -582.881839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184961 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.061 local terms energy: -151.866694 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -591.170338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415841 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.927906 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.783677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353572 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.704 local terms energy: -155.274401 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -552.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744324 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.227 local terms energy: -135.384198 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -40.821 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -535.605850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426015 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.804 local terms energy: -130.637116 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -520.692473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.692473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363471 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -143.971 Base-Backbone interact. energy: 0.347 local terms energy: -129.630150 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -538.211517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554223 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -150.099 Base-Backbone interact. energy: 0.291 local terms energy: -130.232948 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -528.044880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631388 (E_RNA) where: Base-Base interactions energy: -404.498 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.403 local terms energy: -123.730289 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -40.068 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -476.106414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027545 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.012 local terms energy: -117.101227 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 1.921 (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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -590.989594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280760 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.123 local terms energy: -158.918442 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -603.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062328 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.000 local terms energy: -162.383813 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.420 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -594.403363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575184 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -168.642 Base-Backbone interact. energy: 0.453 local terms energy: -152.631792 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -557.754086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938599 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.330 local terms energy: -145.034352 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -557.428601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985088 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.718 local terms energy: -143.585531 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -549.319969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677188 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.372 local terms energy: -139.138691 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.613 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -537.403228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.403228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266774 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.417 local terms energy: -137.216036 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -498.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.696315 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.465 local terms energy: -130.120113 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -510.127046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389568 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -142.716 Base-Backbone interact. energy: 0.040 local terms energy: -120.630714 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -39.479 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -461.109535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.109535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.106188 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -116.371 Base-Backbone interact. energy: 0.545 local terms energy: -101.633793 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -590.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805896 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.229 local terms energy: -169.340485 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -46.760 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: 189 Temperature: 0.950000 Total energy: -601.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952752 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.004 local terms energy: -167.942696 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -52.115 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -590.666091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716417 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.006 local terms energy: -157.374299 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -555.485738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.110124 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -149.323 Base-Backbone interact. energy: 0.237 local terms energy: -143.235776 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -549.198212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429143 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -148.921 Base-Backbone interact. energy: 0.420 local terms energy: -150.774528 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -40.521 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -521.518700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.518700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.913866 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.436 local terms energy: -138.917917 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -547.246196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546024 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -146.124 Base-Backbone interact. energy: -2.417 local terms energy: -143.304159 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -522.552359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650707 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -138.522 Base-Backbone interact. energy: 0.686 local terms energy: -134.454226 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -502.804142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101078 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -137.093 Base-Backbone interact. energy: -1.087 local terms energy: -128.515398 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.297 (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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -439.435733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482794 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -125.497 Base-Backbone interact. energy: -1.371 local terms energy: -115.501372 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 7.047 (S_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: -608.514802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818335 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.164 local terms energy: -168.744314 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -590.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516034 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.177 local terms energy: -157.666630 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.404 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.812410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137540 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.000 local terms energy: -162.757769 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.203338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797836 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.087 local terms energy: -146.753094 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -542.525186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725105 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -143.569 Base-Backbone interact. energy: 2.905 local terms energy: -131.951846 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -529.315480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.075745 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -145.856 Base-Backbone interact. energy: 3.761 local terms energy: -139.175029 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -539.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.924055 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -144.775 Base-Backbone interact. energy: 1.127 local terms energy: -138.992986 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -42.866 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -530.335016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.335016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652861 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -144.232 Base-Backbone interact. energy: 0.229 local terms energy: -133.500271 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.048 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458563 (E_RNA) where: Base-Base interactions energy: -370.079 where: short stacking energy: -138.103 Base-Backbone interact. energy: 1.846 local terms energy: -126.225676 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -499.953137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.953137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012368 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.244 local terms energy: -130.309951 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -602.899995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045579 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -160.457571 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.194564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355921 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.002 local terms energy: -162.606595 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.631 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -582.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813507 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.249 local terms energy: -149.631647 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -562.661684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413622 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -150.845 Base-Backbone interact. energy: 2.753 local terms energy: -147.245116 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 2.752 (S_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: 191 Temperature: 1.100000 Total energy: -541.761119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288491 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -149.113 Base-Backbone interact. energy: 1.607 local terms energy: -153.618882 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.167 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -543.228363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.174006 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.434 local terms energy: -148.231510 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -41.008 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -533.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.064535 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -146.284 Base-Backbone interact. energy: 3.550 local terms energy: -137.916393 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -525.606474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122379 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -142.745 Base-Backbone interact. energy: 0.290 local terms energy: -130.267851 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -471.550003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.550003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075057 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.407 local terms energy: -122.716538 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -495.510972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528953 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.701 local terms energy: -128.185615 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.389443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.389443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501029 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.000 local terms energy: -155.005030 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -599.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305908 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.002 local terms energy: -158.936984 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.710 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -581.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380343 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.428 local terms energy: -157.646800 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -569.258502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690234 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.806 local terms energy: -139.100024 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -542.799456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235450 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.107 local terms energy: -147.733233 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -531.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776391 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.046 local terms energy: -135.426827 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.477 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -529.134115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274228 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -133.948 Base-Backbone interact. energy: 0.098 local terms energy: -144.606159 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -529.921936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950368 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.969 local terms energy: -131.453292 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.763 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -500.935401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995981 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.364 local terms energy: -143.928578 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.062262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.062262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277515 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -135.925 Base-Backbone interact. energy: 0.654 local terms energy: -124.961657 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266319 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.575 local terms energy: -167.144245 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.785 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -591.800218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061532 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.079004 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.845 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -580.543244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821984 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.206 local terms energy: -147.626956 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -560.496776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792420 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -148.780 Base-Backbone interact. energy: 0.157 local terms energy: -144.803629 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -39.810 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -541.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535030 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.223 local terms energy: -136.149807 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -543.219266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055127 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -146.816 Base-Backbone interact. energy: 0.407 local terms energy: -144.870225 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.431 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -532.219518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464164 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -146.522 Base-Backbone interact. energy: 1.136 local terms energy: -130.453138 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -520.825644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464201 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.885 local terms energy: -141.263101 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -489.239372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.239372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810507 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.319 local terms energy: -114.993132 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -33.957 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -496.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416958 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.180 local terms energy: -122.585831 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -616.607957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.607957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.718870 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.000 local terms energy: -170.612554 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -583.673396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731968 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.044 local terms energy: -147.235491 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -565.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441582 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.481 local terms energy: -148.386467 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.237 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -573.936868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228020 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.095 local terms energy: -152.620357 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -541.349199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.115354 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -141.116 Base-Backbone interact. energy: 0.477 local terms energy: -142.661084 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -535.700775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.700775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790959 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.208 local terms energy: -136.828628 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -530.289057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.911980 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -146.250 Base-Backbone interact. energy: -1.087 local terms energy: -129.824306 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -524.034799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.649653 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -145.201 Base-Backbone interact. energy: 0.497 local terms energy: -134.982380 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -502.660509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630717 (E_RNA) where: Base-Base interactions energy: -368.921 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.266 local terms energy: -134.443751 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.271 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -486.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804260 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -130.774 Base-Backbone interact. energy: 0.414 local terms energy: -123.118908 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -603.913001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228691 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.741 local terms energy: -165.864162 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -589.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267759 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.033 local terms energy: -161.967104 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.410 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -566.735371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943070 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.501 local terms energy: -151.567427 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -38.661 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -578.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864929 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.041 local terms energy: -163.848263 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.258 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -527.229554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.059851 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.447 local terms energy: -135.806973 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -37.881 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -542.172018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718110 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -142.918 Base-Backbone interact. energy: 1.196 local terms energy: -144.785839 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -524.235652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.235652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651047 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -137.954 Base-Backbone interact. energy: 1.106 local terms energy: -133.594048 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -524.782155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.782155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271892 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -152.074 Base-Backbone interact. energy: 0.172 local terms energy: -131.404602 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -507.975066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999899 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -138.821 Base-Backbone interact. energy: -1.397 local terms energy: -132.760908 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -489.427260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346197 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -138.198 Base-Backbone interact. energy: 1.562 local terms energy: -130.702664 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.252344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407702 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.004 local terms energy: -164.420052 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -52.505 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.519464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724115 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.015 local terms energy: -160.822669 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -572.153564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290063 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.207 local terms energy: -151.338953 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -543.049019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654242 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.938 local terms energy: -142.242193 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -534.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655987 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -140.097 Base-Backbone interact. energy: 2.601 local terms energy: -148.833858 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -531.055621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473519 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.046 local terms energy: -128.372339 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -38.702 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -532.473619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.093613 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -143.721 Base-Backbone interact. energy: 4.767 local terms energy: -134.500150 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -508.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265753 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -145.501 Base-Backbone interact. energy: 0.789 local terms energy: -123.962786 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 2.623 (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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -486.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997396 (E_RNA) where: Base-Base interactions energy: -367.975 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.228 local terms energy: -120.793630 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.831516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779845 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.664 local terms energy: -137.244929 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -614.665936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.020292 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.634 local terms energy: -170.890041 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -587.158924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307307 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -151.164231 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -585.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494454 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.370 local terms energy: -158.494752 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.275 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: 197 Temperature: 1.050000 Total energy: -550.684917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475984 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -150.810 Base-Backbone interact. energy: -1.699 local terms energy: -140.947111 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -539.716194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.714743 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -154.523 Base-Backbone interact. energy: 0.708 local terms energy: -128.403934 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -543.221768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028604 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -150.651 Base-Backbone interact. energy: 0.428 local terms energy: -129.952910 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -38.245 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: 197 Temperature: 1.200000 Total energy: -516.519949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762346 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -137.226 Base-Backbone interact. energy: -1.260 local terms energy: -128.479251 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -498.909599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.482186 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -139.460 Base-Backbone interact. energy: 0.133 local terms energy: -120.905260 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -503.139820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.139820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822740 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.020 local terms energy: -142.196553 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -36.644 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -487.468932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156917 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -131.643 Base-Backbone interact. energy: 1.842 local terms energy: -133.655843 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -608.770005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.409992 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.042 local terms energy: -168.564984 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -584.903760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290424 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.001 local terms energy: -150.925513 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -568.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249540 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.187 local terms energy: -152.816226 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -546.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014590 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -149.714 Base-Backbone interact. energy: 0.420 local terms energy: -138.174823 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -560.334454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106189 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -153.674 Base-Backbone interact. energy: 1.411 local terms energy: -142.684122 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -41.650 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413060 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -150.064 Base-Backbone interact. energy: 5.662 local terms energy: -133.585999 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -42.437 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -519.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265235 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.018 local terms energy: -142.323806 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -505.515754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.515754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.533757 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.120 local terms energy: -120.085263 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -38.921 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -497.029518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709260 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.051 local terms energy: -126.507355 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -489.498113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.498113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986769 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.127 local terms energy: -132.246662 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -601.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013830 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.005 local terms energy: -163.596279 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.550 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: 199 Temperature: 0.950000 Total energy: -582.846753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186989 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.401988 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -579.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595381 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.336 local terms energy: -160.333291 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -553.568455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706037 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -155.869 Base-Backbone interact. energy: 2.026 local terms energy: -143.082691 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -560.224198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004213 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -149.438 Base-Backbone interact. energy: 3.224 local terms energy: -152.776222 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.167 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -520.943203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350309 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -145.927 Base-Backbone interact. energy: 0.221 local terms energy: -124.838654 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -513.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866353 (E_RNA) where: Base-Base interactions energy: -380.244 where: short stacking energy: -131.462 Base-Backbone interact. energy: -1.354 local terms energy: -132.467402 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -511.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099588 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -147.971 Base-Backbone interact. energy: -1.051 local terms energy: -126.447906 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -493.352260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934912 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -132.786 Base-Backbone interact. energy: 2.074 local terms energy: -139.141899 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -496.521054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587613 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -138.485 Base-Backbone interact. energy: 2.217 local terms energy: -127.906466 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292472 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.021 local terms energy: -173.358679 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -586.063135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647404 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -156.436078 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.136 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -589.704315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951927 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.176 local terms energy: -158.615012 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.824 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -557.326279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658766 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -148.226 Base-Backbone interact. energy: -1.130 local terms energy: -143.558052 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.202 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -554.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870281 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.475 local terms energy: -143.178975 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -43.578 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -531.854091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967905 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -142.328 Base-Backbone interact. energy: -1.265 local terms energy: -139.150351 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -526.382534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.382534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105705 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.169 local terms energy: -124.939632 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -544.668732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245605 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.106 local terms energy: -139.623856 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.733171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909638 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -138.820 Base-Backbone interact. energy: 0.406 local terms energy: -139.408095 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -487.914648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.914648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142455 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.362 local terms energy: -121.089055 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -606.482057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646790 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.005 local terms energy: -166.476638 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -607.178961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514517 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -168.373 Base-Backbone interact. energy: 0.924 local terms energy: -170.087437 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.203194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715624 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.008 local terms energy: -152.825880 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -562.421678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917439 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.349 local terms energy: -144.070413 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.594 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -536.261106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561355 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -146.338 Base-Backbone interact. energy: 0.478 local terms energy: -131.619442 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.772 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -529.310568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054451 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.886 local terms energy: -147.021334 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -40.418 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -524.645287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.610719 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -143.352 Base-Backbone interact. energy: 2.017 local terms energy: -132.062213 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -509.799772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574651 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -133.804 Base-Backbone interact. energy: 1.766 local terms energy: -125.779889 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -519.580525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973185 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -139.954 Base-Backbone interact. energy: 1.990 local terms energy: -141.327593 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -494.356151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165183 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -133.081 Base-Backbone interact. energy: -1.320 local terms energy: -132.186104 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354688 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.282 local terms energy: -175.884452 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.550 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -596.794266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902454 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -160.658 Base-Backbone interact. energy: 2.633 local terms energy: -166.210603 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -52.152 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -575.003705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665677 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -152.344 Base-Backbone interact. energy: 0.068 local terms energy: -153.364216 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -573.562142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.562142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196443 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.002 local terms energy: -152.617009 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -539.416250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289673 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -140.487 Base-Backbone interact. energy: -1.798 local terms energy: -146.060247 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -42.072 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -537.800088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.797371 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.187 local terms energy: -146.283213 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.810 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -517.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284103 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -134.840 Base-Backbone interact. energy: 1.601 local terms energy: -134.755183 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -37.722 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -512.115358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535053 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -138.383 Base-Backbone interact. energy: 0.140 local terms energy: -142.412255 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -508.076643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358441 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -140.687 Base-Backbone interact. energy: 2.292 local terms energy: -134.692473 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -472.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.070179 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -129.106 Base-Backbone interact. energy: -1.052 local terms energy: -117.606591 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 5.596 (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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.273695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332162 (E_RNA) where: Base-Base interactions energy: -448.331 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.005 local terms energy: -163.996079 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.939 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -596.869689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119729 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.005221 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -561.304808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452337 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -143.476 Base-Backbone interact. energy: -1.981 local terms energy: -134.534325 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -36.932 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -577.027707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157211 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.001 local terms energy: -154.068081 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -534.225132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357657 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.415 local terms energy: -136.442674 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.891 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603694 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -141.556 Base-Backbone interact. energy: 1.249 local terms energy: -151.491913 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -42.088 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -526.780811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.780811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289920 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.193 local terms energy: -127.951052 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -504.241259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.241259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.853511 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -134.965 Base-Backbone interact. energy: 3.852 local terms energy: -142.827425 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -518.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135287 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.149 local terms energy: -136.542575 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -471.515144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819177 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.756 local terms energy: -108.652368 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.261 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.055533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422950 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.004 local terms energy: -163.652212 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.309 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234079 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.003 local terms energy: -162.825325 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.107 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: 204 Temperature: 1.000000 Total energy: -588.826856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148927 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.310280 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.718 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: 204 Temperature: 1.050000 Total energy: -560.905596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598877 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.804 local terms energy: -144.657815 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.567305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425392 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -154.042 Base-Backbone interact. energy: 4.236 local terms energy: -146.760542 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -43.444 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -523.551445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923555 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -136.686 Base-Backbone interact. energy: 3.377 local terms energy: -142.463082 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -523.261491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439463 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -137.221 Base-Backbone interact. energy: 0.307 local terms energy: -141.156599 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -527.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121442 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -136.522 Base-Backbone interact. energy: 1.045 local terms energy: -140.975726 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -481.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113089 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.121 local terms energy: -116.127192 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -500.804264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.804264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771739 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -150.376 Base-Backbone interact. energy: 4.856 local terms energy: -117.493598 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -610.031179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298844 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -165.901863 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.461978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.461978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669955 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.057 local terms energy: -152.866120 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.683 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.083586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266774 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.122 local terms energy: -152.798160 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.439 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: 205 Temperature: 1.050000 Total energy: -569.106773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108005 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -146.365 Base-Backbone interact. energy: 3.961 local terms energy: -156.053907 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.136514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959136 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -147.638 Base-Backbone interact. energy: -1.101 local terms energy: -136.439942 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -524.712750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.712750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.347078 (E_RNA) where: Base-Base interactions energy: -394.216 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.123 local terms energy: -131.007390 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716938 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.468 local terms energy: -128.617385 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -502.155746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.155746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.991226 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -137.462 Base-Backbone interact. energy: -1.148 local terms energy: -128.131107 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -517.331337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960057 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -133.027 Base-Backbone interact. energy: 0.343 local terms energy: -134.091969 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.771 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -503.831103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665387 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -131.889 Base-Backbone interact. energy: 1.146 local terms energy: -126.654796 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -607.361920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549262 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.011 local terms energy: -172.796777 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -592.635270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.635270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012679 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.043 local terms energy: -160.588252 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.922 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -563.357209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212174 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -152.825 Base-Backbone interact. energy: -1.230 local terms energy: -153.217396 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -592.774435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.057697 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.041 local terms energy: -157.847363 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -527.325090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386627 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -146.223 Base-Backbone interact. energy: 0.477 local terms energy: -133.312849 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -38.834 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -524.861617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910933 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.767 local terms energy: -132.701430 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.354 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -513.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587086 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -135.981 Base-Backbone interact. energy: 2.485 local terms energy: -137.958958 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -487.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.143376 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -133.745 Base-Backbone interact. energy: 0.408 local terms energy: -131.191415 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -505.419020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919023 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -143.190 Base-Backbone interact. energy: 1.692 local terms energy: -115.916300 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -497.248978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386619 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -140.426 Base-Backbone interact. energy: 2.040 local terms energy: -124.178426 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -605.826487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241649 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.716621 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707835 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.001 local terms energy: -166.616472 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -572.639828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807087 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.546 local terms energy: -164.516495 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -532.063566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.884386 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.217 local terms energy: -152.464377 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -572.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516732 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -149.586085 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -527.821738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463266 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -142.744 Base-Backbone interact. energy: -1.123 local terms energy: -133.586611 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -528.113643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.113643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623045 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -141.109 Base-Backbone interact. energy: 1.657 local terms energy: -137.180815 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -507.534873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.527254 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.595 local terms energy: -127.901356 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -506.485555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739324 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -138.785 Base-Backbone interact. energy: 0.066 local terms energy: -130.241179 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -470.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588756 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -120.485 Base-Backbone interact. energy: 0.248 local terms energy: -141.270598 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.184497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527322 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -165.365284 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -587.778094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343329 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.008 local terms energy: -156.933539 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -552.797645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997495 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.199 local terms energy: -144.655636 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -36.055 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -555.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190113 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -150.715 Base-Backbone interact. energy: 0.738 local terms energy: -144.171232 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -43.969 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -564.800548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085829 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.245 local terms energy: -146.542179 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -525.350493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776559 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.379 local terms energy: -140.787884 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -512.654945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399818 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -141.418 Base-Backbone interact. energy: 2.575 local terms energy: -128.987170 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -535.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838767 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -145.021 Base-Backbone interact. energy: 0.793 local terms energy: -139.294976 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -40.152 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -496.570225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416026 (E_RNA) where: Base-Base interactions energy: -362.865 where: short stacking energy: -138.849 Base-Backbone interact. energy: 1.176 local terms energy: -137.726502 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.860 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -473.749520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826442 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -130.798 Base-Backbone interact. energy: 2.178 local terms energy: -116.906028 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.358596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551012 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.000 local terms energy: -175.319588 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.880 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -562.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899859 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.243 local terms energy: -155.611194 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -590.420997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758459 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.001 local terms energy: -160.606874 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -578.401094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486284 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.593 local terms energy: -152.654720 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -50.723 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -559.806599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439537 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -150.468 Base-Backbone interact. energy: -1.143 local terms energy: -142.816118 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -42.925 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -523.561087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526250 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.594 local terms energy: -130.197976 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -535.410285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803909 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -144.744 Base-Backbone interact. energy: 1.586 local terms energy: -137.639155 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -38.587 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -520.220839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753586 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -140.348 Base-Backbone interact. energy: 0.014 local terms energy: -125.068108 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.571 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -503.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.584891 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -134.306 Base-Backbone interact. energy: 4.419 local terms energy: -128.414255 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -474.122920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.767423 (E_RNA) where: Base-Base interactions energy: -354.736 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.369 local terms energy: -127.662239 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.067393 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.041 local terms energy: -169.270363 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.451 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -563.504772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298028 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -146.469 Base-Backbone interact. energy: 0.123 local terms energy: -150.224315 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -591.034800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405386 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -162.518114 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.100 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.066495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242709 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.350003 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -557.359320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196320 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.611 local terms energy: -149.918068 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -522.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676480 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.552 local terms energy: -143.580607 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -529.697892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.825522 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -137.633 Base-Backbone interact. energy: -1.614 local terms energy: -155.774482 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -502.514702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418900 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.959 local terms energy: -129.049239 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -488.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.688021 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.871 local terms energy: -141.489065 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -479.830400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.830400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.904044 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -125.084 Base-Backbone interact. energy: 1.038 local terms energy: -122.284332 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.780 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.603457 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.000 local terms energy: -173.384347 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -598.955056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.069093 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.119236 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -551.756646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130514 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -143.897 Base-Backbone interact. energy: -1.789 local terms energy: -149.678733 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -549.228136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.228136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167258 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -151.827 Base-Backbone interact. energy: 2.312 local terms energy: -148.086590 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -565.268783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590677 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.002 local terms energy: -143.176543 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -532.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914750 (E_RNA) where: Base-Base interactions energy: -399.100 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.692 local terms energy: -134.199526 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -496.883322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.883322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998773 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -135.061 Base-Backbone interact. energy: -1.453 local terms energy: -128.663832 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -36.878 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.183089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.693520 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.282 local terms energy: -131.138612 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -503.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378538 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -137.236 Base-Backbone interact. energy: 1.284 local terms energy: -134.294556 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -468.757186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.113588 (E_RNA) where: Base-Base interactions energy: -350.689 where: short stacking energy: -130.669 Base-Backbone interact. energy: 0.833 local terms energy: -122.257991 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.468 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -608.264323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.264323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480974 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.005 local terms energy: -164.914719 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.921 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.166642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286697 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.000 local terms energy: -162.430190 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -558.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450358 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -149.878 Base-Backbone interact. energy: 0.476 local terms energy: -148.803102 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -544.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673841 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.199 local terms energy: -136.084050 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -37.334 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -567.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700874 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.043 local terms energy: -144.137393 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -544.094933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788866 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -150.090 Base-Backbone interact. energy: 0.303 local terms energy: -139.390527 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -509.974976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.974976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893020 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -135.080 Base-Backbone interact. energy: 0.817 local terms energy: -129.662010 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.918 (S_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: 212 Temperature: 1.250000 Total energy: -503.582339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.500197 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -137.513 Base-Backbone interact. energy: 2.685 local terms energy: -114.382561 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.139229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240549 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.238 local terms energy: -128.231639 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. 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: -462.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.788228 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.202 local terms energy: -119.432447 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.332718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715326 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -161.374311 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -597.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589759 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.003 local terms energy: -156.752433 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -568.696764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961767 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.843 local terms energy: -147.170333 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -540.403840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.181933 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.391 local terms energy: -141.193134 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -570.520092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839172 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.001 local terms energy: -160.836497 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -548.654046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889550 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.037 local terms energy: -145.434910 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -524.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051652 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -143.908 Base-Backbone interact. energy: -0.135 local terms energy: -126.548414 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -510.508701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.528785 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.862 local terms energy: -136.369188 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -37.153 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -479.854009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.035965 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -126.541 Base-Backbone interact. energy: 1.495 local terms energy: -128.839345 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -482.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206311 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -132.994 Base-Backbone interact. energy: 2.337 local terms energy: -128.600898 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -602.755178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999141 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.005 local terms energy: -165.592875 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.417 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -598.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095269 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.000 local terms energy: -161.280511 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -555.916609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.631467 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -151.355 Base-Backbone interact. energy: 0.600 local terms energy: -152.477948 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -568.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039942 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.165 local terms energy: -158.176385 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -557.791830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090513 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -151.156 Base-Backbone interact. energy: 0.117 local terms energy: -141.583524 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -531.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141671 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.938 local terms energy: -137.354211 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308557 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -142.151 Base-Backbone interact. energy: 0.333 local terms energy: -126.922663 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470927 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -132.316 Base-Backbone interact. energy: 0.207 local terms energy: -132.698491 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -492.507997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297524 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -123.555 Base-Backbone interact. energy: 2.082 local terms energy: -151.676093 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -486.647311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896168 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.439 local terms energy: -114.324077 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.003 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.702748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.702748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782207 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.606 local terms energy: -168.529550 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.251280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706189 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.019 local terms energy: -162.114080 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -555.015732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.110806 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.434 local terms energy: -154.678984 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -575.247438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640146 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.000 local terms energy: -152.245474 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -549.961562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034519 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.313 local terms energy: -150.289770 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -536.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803817 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.005 local terms energy: -139.840204 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.735 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -514.500023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231883 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -142.880 Base-Backbone interact. energy: 1.774 local terms energy: -121.647017 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -501.885690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186573 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.463 local terms energy: -140.204919 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -502.887053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382820 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.276 local terms energy: -126.068638 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -37.209 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -517.350113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983181 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.729 local terms energy: -133.129814 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.982 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.674911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.905471 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.280 local terms energy: -161.785601 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.232 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.924772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005285 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.123 local terms energy: -158.957754 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -597.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987526 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.037 local terms energy: -156.137088 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -551.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576097 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -150.869 Base-Backbone interact. energy: -1.233 local terms energy: -125.152477 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -38.160 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -548.913770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723558 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.515 local terms energy: -150.008402 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -37.277 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -537.311934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.311934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849319 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -148.149 Base-Backbone interact. energy: 0.743 local terms energy: -141.013855 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -525.171537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502815 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -138.683 Base-Backbone interact. energy: 0.543 local terms energy: -140.362439 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -511.068892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.068892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742111 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -147.599 Base-Backbone interact. energy: 1.205 local terms energy: -128.274531 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -41.896 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -488.570812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.570812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029983 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -137.587 Base-Backbone interact. energy: 0.252 local terms energy: -127.285891 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -39.348 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -509.807866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.807866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313636 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.746 local terms energy: -135.847678 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -600.094311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197323 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.163 local terms energy: -161.842556 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.103 (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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -596.565397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002030 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.003 local terms energy: -164.893554 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.618877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933512 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.965622 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.561 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -556.543304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713105 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -153.877 Base-Backbone interact. energy: 1.538 local terms energy: -142.192991 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -531.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083244 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.804 local terms energy: -146.301820 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.744 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -537.410141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841756 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -149.304 Base-Backbone interact. energy: 0.376 local terms energy: -136.661040 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -531.988340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769831 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -146.081 Base-Backbone interact. energy: 1.632 local terms energy: -134.954824 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -40.742 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -511.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.296347 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -137.318 Base-Backbone interact. energy: -1.185 local terms energy: -125.993070 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -520.254950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009002 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -142.161 Base-Backbone interact. energy: 1.721 local terms energy: -126.077707 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -486.372387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146234 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -124.802 Base-Backbone interact. energy: -1.066 local terms energy: -120.264782 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -31.963 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912866 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.000 local terms energy: -165.838614 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.420058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577215 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.282 local terms energy: -160.932032 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -602.569884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879336 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.042 local terms energy: -154.413805 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -553.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917594 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -147.512 Base-Backbone interact. energy: 5.012 local terms energy: -148.951873 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -540.095403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.095403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348554 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -151.701 Base-Backbone interact. energy: 3.470 local terms energy: -139.073663 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -530.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.853749 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.162 local terms energy: -140.885085 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -529.862885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552233 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -147.117 Base-Backbone interact. energy: 0.726 local terms energy: -138.268412 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -503.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938007 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.315 local terms energy: -128.127305 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -36.422 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -511.084618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.084618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753693 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.006 local terms energy: -120.499255 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -485.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407438 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.185 local terms energy: -113.641114 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.308962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507397 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -166.350 Base-Backbone interact. energy: 0.189 local terms energy: -166.694191 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.781372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.781372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059319 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.000 local terms energy: -164.402009 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.806 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.593201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763818 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.239 local terms energy: -156.102967 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -540.573225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726853 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -144.974 Base-Backbone interact. energy: 1.068 local terms energy: -149.688271 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.649538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801306 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.340 local terms energy: -148.220459 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -534.839969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233621 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -149.172 Base-Backbone interact. energy: 2.059 local terms energy: -131.479594 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -521.027383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.027383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751290 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.443 local terms energy: -133.514165 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -491.971290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305654 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -146.632 Base-Backbone interact. energy: -1.090 local terms energy: -126.829119 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -492.152568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490744 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -132.312 Base-Backbone interact. energy: 2.006 local terms energy: -139.247780 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -513.797697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.797697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140815 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.566 local terms energy: -128.077267 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.983721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984424 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.822410 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.001 (S_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: 220 Temperature: 0.950000 Total energy: -600.298789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553917 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.590918 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.174 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: 220 Temperature: 1.000000 Total energy: -602.292419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.422891 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.472690 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -546.944596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895985 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -148.081 Base-Backbone interact. energy: 0.176 local terms energy: -140.099493 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 2.951 (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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -532.495340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987430 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.953 local terms energy: -128.551855 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -40.359 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -541.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609375 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.340 local terms energy: -138.646608 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -518.695542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624653 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.584 local terms energy: -133.417623 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.424206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.424206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043210 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.107 local terms energy: -128.903781 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -39.175 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -509.553223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155649 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.573 local terms energy: -124.388424 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -469.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900563 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.695 local terms energy: -136.399875 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 7.481 (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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.614667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.614667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792683 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.027 local terms energy: -168.763730 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.803892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167490 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.002 local terms energy: -160.755698 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.104 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.754254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051434 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.280 local terms energy: -166.165464 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.013 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -559.372762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023325 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.782 local terms energy: -152.132857 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -556.116359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216665 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.607 local terms energy: -142.096067 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.710 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -533.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820562 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -145.968 Base-Backbone interact. energy: 0.580 local terms energy: -137.601288 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.630 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -537.293439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.293439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839979 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -148.127 Base-Backbone interact. energy: 5.804 local terms energy: -142.612212 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -42.895 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -519.399167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792019 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -145.367 Base-Backbone interact. energy: 2.490 local terms energy: -129.434840 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -506.454862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.454862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285940 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.471 local terms energy: -133.823974 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -448.324137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.324137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.547406 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -121.713 Base-Backbone interact. energy: 3.951 local terms energy: -123.111744 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.065866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302145 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.000 local terms energy: -169.830652 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.586 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -609.758027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239304 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.000 local terms energy: -164.583203 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.905752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958044 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.001 local terms energy: -156.377852 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -558.477051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206368 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.992 local terms energy: -146.101171 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -531.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614722 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.488 local terms energy: -133.668925 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -544.367238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569648 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -137.844 Base-Backbone interact. energy: 0.637 local terms energy: -145.080263 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -544.276091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739779 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -149.553 Base-Backbone interact. energy: -1.318 local terms energy: -140.075730 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -39.327 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -522.388399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.388399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349099 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.346 local terms energy: -129.065698 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -39.987 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -491.376004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.144028 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -130.247 Base-Backbone interact. energy: -1.704 local terms energy: -139.372893 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -499.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772188 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.339 local terms energy: -122.051929 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -617.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.602200 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.001 local terms energy: -174.064178 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.291099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328472 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.003 local terms energy: -166.598091 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.338058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880221 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.048 local terms energy: -166.506261 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -548.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916666 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -145.300 Base-Backbone interact. energy: 8.038 local terms energy: -151.737851 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -536.789947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.789947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838667 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -137.372 Base-Backbone interact. energy: 1.872 local terms energy: -154.993738 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -547.698421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410839 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.622 local terms energy: -151.666718 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -39.378 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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -541.739857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042175 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.029 local terms energy: -146.428376 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -40.764 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -517.229872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597576 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.225 local terms energy: -139.782404 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -499.186818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.186818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970826 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.566 local terms energy: -120.828262 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.291 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -500.800944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562421 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -131.004 Base-Backbone interact. energy: 5.876 local terms energy: -132.133679 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -35.715 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.532573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.532573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751308 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.011 local terms energy: -161.358923 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.909 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: 224 Temperature: 0.950000 Total energy: -607.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305255 (E_RNA) where: Base-Base interactions energy: -450.063 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.003 local terms energy: -157.239739 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -48.684 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: 224 Temperature: 1.000000 Total energy: -546.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484472 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -144.463 Base-Backbone interact. energy: 0.601 local terms energy: -143.121873 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.853 (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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -587.323915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451784 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.164 local terms energy: -154.512352 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -550.120417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623725 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.985 local terms energy: -147.400963 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -521.671885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.450066 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -141.415 Base-Backbone interact. energy: 0.318 local terms energy: -141.899687 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.146500 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.511 local terms energy: -117.817407 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -36.524 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -529.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311260 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -144.286 Base-Backbone interact. energy: -1.724 local terms energy: -147.183156 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 4.023 (S_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: 224 Temperature: 1.300000 Total energy: -514.421949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430782 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -140.524 Base-Backbone interact. energy: 1.541 local terms energy: -131.955937 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -496.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.140821 (E_RNA) where: Base-Base interactions energy: -366.781 where: short stacking energy: -141.128 Base-Backbone interact. energy: 1.454 local terms energy: -132.813691 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787011 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.010 local terms energy: -166.390053 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.929 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -608.760133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.883426 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.000 local terms energy: -170.145677 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -556.131499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682500 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -151.519 Base-Backbone interact. energy: 0.337 local terms energy: -146.753109 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -586.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573557 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.000 local terms energy: -153.804849 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -556.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515077 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.351 local terms energy: -146.330865 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -532.946993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381615 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -142.136 Base-Backbone interact. energy: -1.547 local terms energy: -132.471275 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -514.680193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429759 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.122 local terms energy: -136.450298 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -535.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.493800 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.182 local terms energy: -124.902430 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -37.971 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -486.779060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.423371 (E_RNA) where: Base-Base interactions energy: -354.127 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.464 local terms energy: -143.550631 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -473.481966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506400 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.630 local terms energy: -117.166863 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.825271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003269 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.001 local terms energy: -157.773163 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064677 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -158.735162 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -596.472822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877146 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.000 local terms energy: -155.366883 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.733 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -546.562220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727631 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -144.391 Base-Backbone interact. energy: 1.001 local terms energy: -142.701584 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -557.218666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512326 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -148.338 Base-Backbone interact. energy: 1.745 local terms energy: -146.427397 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -540.888802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132709 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.104 local terms energy: -135.567811 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -528.465850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.465850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.176426 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.651 local terms energy: -139.386842 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -518.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.570198 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -144.787 Base-Backbone interact. energy: 0.652 local terms energy: -139.106662 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -480.734266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.324738 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.496 local terms energy: -128.183523 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 5.590 (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: 226 Temperature: 1.350000 Total energy: -481.689873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.689873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.114005 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.267 local terms energy: -145.328020 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 7.424 (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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.631730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725391 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.002 local terms energy: -164.351197 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.558639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809999 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.003 local terms energy: -162.973878 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.866 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592875 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.456154 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -547.780593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776525 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -149.990 Base-Backbone interact. energy: 2.845 local terms energy: -136.306108 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -550.135208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485975 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -148.601 Base-Backbone interact. energy: 1.216 local terms energy: -137.914683 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -537.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781828 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -147.847 Base-Backbone interact. energy: 0.320 local terms energy: -145.724770 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -521.373367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510757 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -142.982 Base-Backbone interact. energy: 1.182 local terms energy: -149.868433 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -511.369705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586847 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.303 local terms energy: -128.548084 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -508.342035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028462 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.303 local terms energy: -130.373420 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -464.490151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699387 (E_RNA) where: Base-Base interactions energy: -355.995 where: short stacking energy: -130.649 Base-Backbone interact. energy: -1.026 local terms energy: -109.678805 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -613.319752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593138 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.042 local terms energy: -172.742256 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -597.549840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.549840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791750 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.136988 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -588.696252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845397 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.002 local terms energy: -149.604128 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -549.900155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273168 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.805 local terms energy: -137.212748 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -524.375285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449637 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -139.522 Base-Backbone interact. energy: 0.053 local terms energy: -138.006139 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 3.074 (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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -538.374685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475873 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -148.247 Base-Backbone interact. energy: 0.577 local terms energy: -136.339075 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -536.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804758 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.933 local terms energy: -142.288435 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -520.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088888 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.897 local terms energy: -132.848762 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.490 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -455.125275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.125275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.880708 (E_RNA) where: Base-Base interactions energy: -339.556 where: short stacking energy: -113.980 Base-Backbone interact. energy: -1.105 local terms energy: -115.220531 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -478.804213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677005 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -123.196 Base-Backbone interact. energy: -1.217 local terms energy: -130.717816 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619950 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.005 local terms energy: -165.520861 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555676 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.010 local terms energy: -162.012717 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.594042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714610 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.023 local terms energy: -161.916367 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -51.768 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -555.965573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850485 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -151.695 Base-Backbone interact. energy: 3.414 local terms energy: -148.217554 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -532.706189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493156 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -139.030 Base-Backbone interact. energy: 0.958 local terms energy: -136.405522 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -553.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217125 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.933 local terms energy: -140.353865 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -514.158260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.158260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436552 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -148.818 Base-Backbone interact. energy: 0.085 local terms energy: -128.122951 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 5.278 (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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -518.058961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003701 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.897 local terms energy: -125.956836 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -472.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975894 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.156 local terms energy: -119.138873 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -472.541048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.541048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366924 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -115.522 Base-Backbone interact. energy: -0.913 local terms energy: -125.305827 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -604.348581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631360 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.069 local terms energy: -164.373642 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -597.417794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571105 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.008 local terms energy: -159.543197 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -45.748 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.551415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109434 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.827589 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.546 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -554.142625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308975 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.024 local terms energy: -137.160889 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -552.276775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.341213 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.994 local terms energy: -150.057453 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.623 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -528.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.217911 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.978 local terms energy: -128.150997 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -526.553785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.157884 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -142.129 Base-Backbone interact. energy: 0.442 local terms energy: -128.765629 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -36.885 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -507.274506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021694 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -134.981 Base-Backbone interact. energy: 1.253 local terms energy: -142.295452 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. 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: -465.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048695 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -123.515 Base-Backbone interact. energy: 0.300 local terms energy: -118.071895 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.610 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -490.248086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.495593 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.728 local terms energy: -129.669595 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.088096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602273 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.445 local terms energy: -168.033284 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -608.556945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.556945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793157 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.001 local terms energy: -169.061657 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -52.139 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -583.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226150 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -156.218288 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.862 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -564.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310986 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -146.132 Base-Backbone interact. energy: 0.687 local terms energy: -150.560727 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -544.156301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230087 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -140.751 Base-Backbone interact. energy: -1.029 local terms energy: -147.095963 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -39.051 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -543.766133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844793 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.824 local terms energy: -137.524934 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -526.162405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.954890 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.850 local terms energy: -134.217280 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -38.304 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -507.378851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182967 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.320 local terms energy: -141.471966 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -40.045 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -486.620820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.620820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691516 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.900 local terms energy: -119.996188 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -486.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688328 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -140.508 Base-Backbone interact. energy: 0.532 local terms energy: -105.567472 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -597.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677081 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.000 local terms energy: -162.709477 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -586.808310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257027 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.002 local terms energy: -152.379342 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108029 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.001 local terms energy: -157.898575 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.430 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -547.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319295 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.909 local terms energy: -150.915498 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -548.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597255 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.669 local terms energy: -147.088113 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -37.585 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -544.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341091 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.153 local terms energy: -131.472473 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -524.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531647 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.361 local terms energy: -142.216392 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -42.923 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113913 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.311 local terms energy: -122.869137 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -507.125266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.125266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853497 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -136.009 Base-Backbone interact. energy: 4.625 local terms energy: -131.541656 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.541 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -479.338174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197277 (E_RNA) where: Base-Base interactions energy: -355.872 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.117 local terms energy: -129.208132 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -38.153 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -599.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501835 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.000 local terms energy: -162.931948 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -594.859269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401435 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.001 local terms energy: -168.270365 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -47.417 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.826598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894973 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -160.615 Base-Backbone interact. energy: 1.134 local terms energy: -157.380285 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.232 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -549.178710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101885 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -146.573 Base-Backbone interact. energy: -2.509 local terms energy: -142.354661 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -544.197725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441256 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -145.395 Base-Backbone interact. energy: 0.694 local terms energy: -140.131828 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.756 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -549.553738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765738 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -144.031 Base-Backbone interact. energy: 1.154 local terms energy: -145.573913 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.811521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973957 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -152.701 Base-Backbone interact. energy: 2.247 local terms energy: -139.628829 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -503.647727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418598 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.628 local terms energy: -138.332486 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.809833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.809833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937263 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -138.989 Base-Backbone interact. energy: 0.137 local terms energy: -130.313890 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.207 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -467.300992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845603 (E_RNA) where: Base-Base interactions energy: -357.377 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.768 local terms energy: -111.701189 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 2.545 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.339402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744634 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.043 local terms energy: -164.311882 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.857 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.153049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.153049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756395 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.244 local terms energy: -151.111946 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -585.075325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.075325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578555 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.416 local terms energy: -154.604457 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -553.055017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180238 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -144.875 Base-Backbone interact. energy: -1.080 local terms energy: -155.803347 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -548.384508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.913521 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.703 local terms energy: -153.444843 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -535.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103325 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.354 local terms energy: -134.222719 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.221477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261422 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -135.491 Base-Backbone interact. energy: 3.858 local terms energy: -140.178606 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -525.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857888 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -136.755 Base-Backbone interact. energy: 0.612 local terms energy: -141.860422 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -485.840310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.571388 (E_RNA) where: Base-Base interactions energy: -359.497 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.019 local terms energy: -128.055347 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.548 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -471.816921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810404 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -128.604 Base-Backbone interact. energy: 1.662 local terms energy: -114.527957 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640262 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.534064 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.819 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -590.098857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301655 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.008 local terms energy: -156.866028 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.558276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.880522 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.003 local terms energy: -162.340548 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.985 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -562.394811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735306 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -153.076 Base-Backbone interact. energy: 1.718 local terms energy: -146.297782 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -552.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.298888 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -150.794 Base-Backbone interact. energy: 1.789 local terms energy: -152.938409 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -534.698383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270270 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.595 local terms energy: -143.392024 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -37.220 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -516.207346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.207346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218084 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.226 local terms energy: -145.474949 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -519.432251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177560 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.648 local terms energy: -144.695101 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -41.437 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -497.851617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398341 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.609 local terms energy: -121.554455 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -476.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608625 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -134.516 Base-Backbone interact. energy: -1.346 local terms energy: -123.677244 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 6.840 (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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.667031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785203 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.240407 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.690 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: 236 Temperature: 0.950000 Total energy: -595.796004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999708 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.000 local terms energy: -165.973715 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -588.796786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994791 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.298 local terms energy: -162.745406 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -551.435645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.435645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281326 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.102 local terms energy: -140.545326 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.568 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: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -555.620754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128366 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -150.329 Base-Backbone interact. energy: 3.940 local terms energy: -155.777731 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -525.314376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895718 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.207 local terms energy: -135.125282 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -519.728878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.483732 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.400 local terms energy: -133.132826 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -523.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503556 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -148.286 Base-Backbone interact. energy: -1.422 local terms energy: -129.830064 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -474.953850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.942832 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.641 local terms energy: -129.546463 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 9.989 (S_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: 236 Temperature: 1.350000 Total energy: -483.604788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206108 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -129.107 Base-Backbone interact. energy: 2.004 local terms energy: -129.818332 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.997746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133880 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.005 local terms energy: -159.538949 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870591 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.000 local terms energy: -171.487274 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.507 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -588.193760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499112 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.006 local terms energy: -153.122269 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -556.125083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602969 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.601 local terms energy: -149.690322 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -546.049950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253850 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.465 local terms energy: -138.515973 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.128 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -533.841406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170045 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -141.883 Base-Backbone interact. energy: 1.883 local terms energy: -134.692104 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -41.341 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -498.110403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491078 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -127.205 Base-Backbone interact. energy: 1.365 local terms energy: -133.179594 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -489.624616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.624616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028627 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.745 local terms energy: -120.741523 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -34.042 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -505.168431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282328 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.351 local terms energy: -125.595212 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -506.523861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664449 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -135.302 Base-Backbone interact. energy: 0.622 local terms energy: -127.911062 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.430 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052358 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.005 local terms energy: -169.422761 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -593.692787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847559 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.002 local terms energy: -161.341965 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -584.344602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871999 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.158030 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -552.195420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361603 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -145.794 Base-Backbone interact. energy: -2.075 local terms energy: -147.604064 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -552.136921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812980 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.818 local terms energy: -142.579227 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.785 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -527.283233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.283233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682125 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -140.141 Base-Backbone interact. energy: -1.043 local terms energy: -147.737946 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.672401 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -138.757 Base-Backbone interact. energy: 2.598 local terms energy: -134.937001 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -497.457390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450945 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -129.605 Base-Backbone interact. energy: 0.487 local terms energy: -129.192913 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.103 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -502.417066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148337 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -135.927 Base-Backbone interact. energy: 0.259 local terms energy: -131.399214 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -480.769448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.723309 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -140.425 Base-Backbone interact. energy: 0.105 local terms energy: -126.110609 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.808795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889472 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.000 local terms energy: -167.662771 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.598 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -600.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642549 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.005 local terms energy: -159.521032 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.047 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -587.418869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474641 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.041 local terms energy: -159.185576 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -550.554011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.554011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797426 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -147.509 Base-Backbone interact. energy: 1.713 local terms energy: -142.647130 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.290 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -548.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720800 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.095 local terms energy: -139.799140 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -523.729911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061796 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.912 local terms energy: -123.444135 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.400 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -531.177105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.177105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227754 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.059 local terms energy: -143.203770 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -509.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315160 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.354 local terms energy: -125.370187 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.368 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -505.769527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252601 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -140.604 Base-Backbone interact. energy: 1.095 local terms energy: -122.252946 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -504.167837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665597 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.437 local terms energy: -117.185409 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.200071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.200071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544670 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.000 local terms energy: -161.367258 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.333309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428806 (E_RNA) where: Base-Base interactions energy: -451.488 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.003 local terms energy: -154.938018 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157891 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.474518 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -561.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888681 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.362 local terms energy: -149.626873 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -39.694 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -552.767161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199769 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.835 local terms energy: -147.201890 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -531.918695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925259 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -144.672 Base-Backbone interact. energy: 1.087 local terms energy: -139.710322 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -42.811 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -520.633544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.633544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660656 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -141.344 Base-Backbone interact. energy: 1.088 local terms energy: -133.640983 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -43.085 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -522.490441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.456604 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.709 local terms energy: -127.753350 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.565491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.565491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569679 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -129.862 Base-Backbone interact. energy: -1.895 local terms energy: -141.575841 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -494.560170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288678 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -138.284 Base-Backbone interact. energy: 1.132 local terms energy: -124.177752 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.556824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918867 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.001 local terms energy: -163.969257 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.521674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649277 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.004 local terms energy: -161.416876 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.261 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -578.876810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026287 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.003 local terms energy: -158.922920 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -551.151843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111604 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -152.043 Base-Backbone interact. energy: 2.073 local terms energy: -146.783874 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -539.250450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011372 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.095 local terms energy: -134.957160 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -529.252720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755081 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -140.211 Base-Backbone interact. energy: 0.269 local terms energy: -142.364159 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -519.247347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.960137 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -138.962 Base-Backbone interact. energy: 0.528 local terms energy: -139.466184 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.711 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -504.544336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647956 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -140.109 Base-Backbone interact. energy: 0.243 local terms energy: -124.561862 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -495.025197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904221 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -138.285 Base-Backbone interact. energy: -1.583 local terms energy: -119.146422 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -495.097249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.093712 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.276 local terms energy: -125.654501 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.830663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.830663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920235 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.084 local terms energy: -165.386974 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -599.777400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049904 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.004 local terms energy: -168.815424 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.169 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -595.917213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139482 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.009 local terms energy: -159.234737 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.140 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -548.976208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.902304 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -154.548 Base-Backbone interact. energy: 0.762 local terms energy: -140.595112 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -533.894215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942224 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -147.787 Base-Backbone interact. energy: -1.033 local terms energy: -136.102382 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 2.048 (S_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: 242 Temperature: 1.150000 Total energy: -529.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764437 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.032 local terms energy: -142.369415 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.494875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.393566 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.322 local terms energy: -137.056347 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.899 (S_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: 242 Temperature: 1.250000 Total energy: -508.383230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.383230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888075 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.205 local terms energy: -127.150076 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -497.514115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174705 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -141.202 Base-Backbone interact. energy: 2.163 local terms energy: -128.334057 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -486.815299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.294544 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -131.796 Base-Backbone interact. energy: -1.453 local terms energy: -117.549771 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.469190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.469190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.652259 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.026 local terms energy: -170.067664 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.977183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110280 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.009 local terms energy: -159.561889 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.288 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -587.484663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157093 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.634873 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -551.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731533 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.033 local terms energy: -152.099182 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -543.851618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806483 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.007 local terms energy: -138.016216 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -527.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822357 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -134.486 Base-Backbone interact. energy: 0.529 local terms energy: -139.648235 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -508.061101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052570 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -136.152 Base-Backbone interact. energy: -1.718 local terms energy: -129.896476 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -39.280 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -521.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.833497 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -146.813 Base-Backbone interact. energy: 0.458 local terms energy: -133.396266 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.612 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -493.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767698 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -140.867 Base-Backbone interact. energy: 0.376 local terms energy: -123.340583 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -505.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037276 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.014 local terms energy: -118.926754 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.499 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.577929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.847075 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.003 local terms energy: -166.968561 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -594.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123291 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.042 local terms energy: -169.587454 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -559.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033357 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.190 local terms energy: -153.565720 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -41.069 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.879019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970016 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.003 local terms energy: -148.084268 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -546.933245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070747 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -144.239 Base-Backbone interact. energy: 0.930 local terms energy: -137.748093 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -530.639420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107925 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.829 local terms energy: -146.859682 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -524.363558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.069287 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.908 local terms energy: -143.991814 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -498.148248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402923 (E_RNA) where: Base-Base interactions energy: -365.112 where: short stacking energy: -134.757 Base-Backbone interact. energy: -1.361 local terms energy: -133.929393 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -505.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308573 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -127.600 Base-Backbone interact. energy: -0.490 local terms energy: -136.199314 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -482.187939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.187939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887441 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.980 local terms energy: -119.959444 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 1.700 (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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -616.166993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.166993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367853 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.412 local terms energy: -174.463290 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.693 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -567.881694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499402 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.456 local terms energy: -150.019195 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003599 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.128 local terms energy: -162.145006 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -575.114215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433732 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.026 local terms energy: -156.586602 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -551.807835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030755 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.093 local terms energy: -134.378340 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -39.427 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -542.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189561 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -141.710 Base-Backbone interact. energy: 1.568 local terms energy: -146.504361 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -534.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624074 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -146.201 Base-Backbone interact. energy: 0.895 local terms energy: -140.448929 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -482.106309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988904 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -135.638 Base-Backbone interact. energy: -1.436 local terms energy: -126.817075 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -37.180 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -508.396837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871256 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.506 local terms energy: -136.399269 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -477.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308893 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -137.160 Base-Backbone interact. energy: -1.057 local terms energy: -122.974492 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903787 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.286 local terms energy: -169.205893 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.993095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138582 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.808 local terms energy: -149.389067 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -40.498 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -598.037417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250533 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.156 local terms energy: -162.926787 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -565.142234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554826 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.013 local terms energy: -147.196149 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -533.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988744 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -143.036 Base-Backbone interact. energy: 0.909 local terms energy: -147.235219 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -529.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716495 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -143.483 Base-Backbone interact. energy: 2.247 local terms energy: -130.194831 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -524.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.934625 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.892 local terms energy: -132.945934 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -506.682849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.846751 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -138.001 Base-Backbone interact. energy: 4.104 local terms energy: -130.531200 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -503.618796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542052 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.605 local terms energy: -132.370974 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -454.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.419938 (E_RNA) where: Base-Base interactions energy: -341.028 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.455 local terms energy: -120.936895 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 7.787 (S_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: 247 Temperature: 0.900000 Total energy: -610.472876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.472876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614176 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.002 local terms energy: -168.148787 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -597.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142656 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.296 local terms energy: -164.301673 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.936 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -561.047582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225503 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.690 local terms energy: -137.286792 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -38.838 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -571.454628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615464 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.004 local terms energy: -147.277313 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -535.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683981 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -143.245 Base-Backbone interact. energy: -2.074 local terms energy: -141.305464 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -524.869797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.169192 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.830 local terms energy: -125.918171 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -35.978 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -540.156778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820582 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.488 local terms energy: -140.873116 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -518.992680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651913 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -134.955 Base-Backbone interact. energy: 1.913 local terms energy: -135.806762 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -490.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542192 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.479 local terms energy: -129.532376 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 5.282 (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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -503.013478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.783050 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.950 local terms energy: -118.394673 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -612.627932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876505 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.008 local terms energy: -173.735003 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -53.169 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738198 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.015 local terms energy: -166.128191 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -581.854969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956244 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.279 local terms energy: -155.003934 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -550.766758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444395 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.886 local terms energy: -148.437143 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -538.372265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280435 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.916 local terms energy: -141.662287 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -534.224239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.434351 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -136.063 Base-Backbone interact. energy: 1.825 local terms energy: -142.662581 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -40.203 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -517.740911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451747 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -146.137 Base-Backbone interact. energy: 0.629 local terms energy: -128.179119 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -37.113 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -526.822121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.822121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368879 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -145.630 Base-Backbone interact. energy: 0.806 local terms energy: -135.942974 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -41.672 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -519.520279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318613 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.880 local terms energy: -133.286634 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -485.417530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.417530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022445 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -131.549 Base-Backbone interact. energy: 0.675 local terms energy: -126.333787 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199935 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.005 local terms energy: -168.532774 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.192 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: 249 Temperature: 0.950000 Total energy: -599.523417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936747 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.412 local terms energy: -160.211318 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -591.054842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782262 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.003 local terms energy: -169.189021 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -561.256100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495988 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -153.086 Base-Backbone interact. energy: 0.124 local terms energy: -141.126123 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -554.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671375 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -151.411 Base-Backbone interact. energy: 0.615 local terms energy: -146.748709 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 2.270 (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: 249 Temperature: 1.150000 Total energy: -523.270389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030395 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -139.167 Base-Backbone interact. energy: -1.423 local terms energy: -136.962778 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -511.538309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.538309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959961 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -137.772 Base-Backbone interact. energy: 0.691 local terms energy: -130.085754 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -503.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596541 (E_RNA) where: Base-Base interactions energy: -365.204 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.135 local terms energy: -141.567083 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -502.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.320798 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -141.828 Base-Backbone interact. energy: 2.800 local terms energy: -125.488996 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -489.415977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.415977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.522731 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -133.244 Base-Backbone interact. energy: 0.130 local terms energy: -133.161589 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -600.308501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318471 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.042 local terms energy: -164.973971 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -599.858932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940031 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.000 local terms energy: -156.320869 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.700822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986091 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.021 local terms energy: -165.282000 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -553.808569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950174 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.113 local terms energy: -149.697726 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -518.103387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187998 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.659 local terms energy: -122.984736 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -525.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970986 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -147.313 Base-Backbone interact. energy: 0.797 local terms energy: -125.891411 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -516.683358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574619 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -138.212 Base-Backbone interact. energy: -2.654 local terms energy: -132.734014 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -509.407643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566386 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -138.206 Base-Backbone interact. energy: 0.992 local terms energy: -124.749207 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -499.432400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773571 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -135.878 Base-Backbone interact. energy: 0.797 local terms energy: -120.895265 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -37.491 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -480.061168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.061168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527860 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.880 local terms energy: -115.258505 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.251336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399101 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.122 local terms energy: -170.215252 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.148 (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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -606.154531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717836 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.002 local terms energy: -162.638124 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -588.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856348 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -151.566091 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.200 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -558.776577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.776577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784897 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -144.254 Base-Backbone interact. energy: -2.112 local terms energy: -146.587693 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631916 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.807 local terms energy: -138.681857 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -40.932 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -531.848429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.848429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390726 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -145.844 Base-Backbone interact. energy: 0.698 local terms energy: -127.503893 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -521.960416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.960416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284734 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -147.082 Base-Backbone interact. energy: -1.004 local terms energy: -132.227390 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -38.284 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -520.145851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874394 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -140.615 Base-Backbone interact. energy: 1.332 local terms energy: -122.613831 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.206 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -492.583351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.583351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538553 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -134.511 Base-Backbone interact. energy: 1.590 local terms energy: -122.634928 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -38.692 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -467.357714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.028186 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -127.551 Base-Backbone interact. energy: -1.748 local terms energy: -130.670351 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 5.670 (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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -612.687420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.856773 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -170.022416 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -596.291980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398439 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.047 local terms energy: -153.308572 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.294419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673224 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.005 local terms energy: -160.925514 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -550.509421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954241 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -147.956 Base-Backbone interact. energy: -1.071 local terms energy: -143.057968 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.807 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: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -545.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150798 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -143.283 Base-Backbone interact. energy: -1.038 local terms energy: -148.407035 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -526.760339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245663 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -143.854 Base-Backbone interact. energy: -1.422 local terms energy: -126.669707 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -37.257 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: 252 Temperature: 1.200000 Total energy: -529.940295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.940295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869848 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -146.997 Base-Backbone interact. energy: -1.749 local terms energy: -136.815288 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -510.101632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499274 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.495 local terms energy: -123.116398 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -482.771504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.771504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237085 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.858 local terms energy: -128.434555 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -473.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079785 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.972 local terms energy: -111.721855 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.123 (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: 253 Temperature: 0.900000 Total energy: -604.520695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857972 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.282 local terms energy: -164.773374 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -610.528960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661745 (E_RNA) where: Base-Base interactions energy: -445.304 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -165.357013 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.105 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498228 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.124 local terms energy: -167.117812 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -555.482192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148767 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -146.131 Base-Backbone interact. energy: 1.254 local terms energy: -149.031707 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -533.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.162275 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -143.049 Base-Backbone interact. energy: -1.088 local terms energy: -123.825476 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -532.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244428 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.225 local terms energy: -142.396324 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -529.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696994 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -141.039 Base-Backbone interact. energy: 1.208 local terms energy: -144.901236 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -500.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.877212 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -130.152 Base-Backbone interact. energy: 1.107 local terms energy: -127.787369 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -508.089160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.374756 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -140.185 Base-Backbone interact. energy: 2.218 local terms energy: -137.401416 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -38.282 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -474.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.271529 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -133.094 Base-Backbone interact. energy: 0.474 local terms energy: -119.734584 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.470 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.248144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653095 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -170.006114 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.179 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: 254 Temperature: 0.950000 Total energy: -600.589825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914414 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -164.121625 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -595.732399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840878 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.005 local terms energy: -157.222860 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -554.113790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563742 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.856 local terms energy: -141.624075 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -542.051710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.051710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595329 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -140.015 Base-Backbone interact. energy: 0.776 local terms energy: -143.243409 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.202 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: 254 Temperature: 1.150000 Total energy: -534.823679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216166 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -139.162 Base-Backbone interact. energy: -1.234 local terms energy: -136.827870 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -513.022253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.022253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735092 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -143.278 Base-Backbone interact. energy: -1.420 local terms energy: -123.076505 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -525.650597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.650597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.900224 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -146.271 Base-Backbone interact. energy: 0.582 local terms energy: -131.825801 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -512.229592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.499219 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -140.571 Base-Backbone interact. energy: 0.330 local terms energy: -132.091548 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -521.289598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295815 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.892 local terms energy: -142.257536 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -616.538925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913894 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.280 local terms energy: -167.730060 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.201 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.875431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105386 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.039 local terms energy: -155.385884 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -602.576284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720075 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.041 local terms energy: -164.134981 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.592 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -551.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609017 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -147.941 Base-Backbone interact. energy: -1.445 local terms energy: -146.912601 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -523.423361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042826 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -152.740 Base-Backbone interact. energy: 0.970 local terms energy: -124.280712 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -533.719237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907981 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -147.970 Base-Backbone interact. energy: -1.068 local terms energy: -129.991509 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -540.065998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.723474 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.674 local terms energy: -152.245547 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -524.821610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367326 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -141.308 Base-Backbone interact. energy: 1.259 local terms energy: -132.269633 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -40.629 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -499.028156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.350183 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.307 local terms energy: -113.452738 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -504.282008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.282008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978935 (E_RNA) where: Base-Base interactions energy: -368.269 where: short stacking energy: -133.502 Base-Backbone interact. energy: -1.944 local terms energy: -135.765902 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -41.154 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.566678 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.005 local terms energy: -165.833747 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.095 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -589.132932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508501 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.598 local terms energy: -158.498047 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -585.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038245 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.289 local terms energy: -147.295204 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -543.996518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.996518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224079 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.348 local terms energy: -145.085487 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -537.695875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156722 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -145.553 Base-Backbone interact. energy: 0.183 local terms energy: -143.304920 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -37.137 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -539.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026642 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.106 local terms energy: -147.250935 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -554.414136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489013 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.612 local terms energy: -145.092491 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.665 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -512.352582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.352582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877201 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -136.114 Base-Backbone interact. energy: -1.330 local terms energy: -127.219327 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -511.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.806157 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -137.862 Base-Backbone interact. energy: 1.484 local terms energy: -137.116318 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.630 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -500.973589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.973589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.893049 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.563 local terms energy: -132.306691 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.334142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406530 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.321654 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -596.488533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759462 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.917736 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -585.028770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317362 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.577 local terms energy: -155.952246 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -532.860840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.860840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930092 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.182 local terms energy: -146.310817 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -553.158691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224641 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -147.488 Base-Backbone interact. energy: 0.173 local terms energy: -148.319295 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -538.260659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.709451 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.722 local terms energy: -131.246915 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -38.715 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -523.936540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636467 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.444 local terms energy: -133.642802 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -515.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409066 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.783 local terms energy: -141.915765 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -41.381 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -506.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.042818 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.872 local terms energy: -121.810825 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.066 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -482.920476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.322392 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -127.250 Base-Backbone interact. energy: -0.831 local terms energy: -130.862229 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.711 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.175712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246463 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.001 local terms energy: -159.211095 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722767 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -163.491376 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.500 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -591.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031196 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.013 local terms energy: -152.087959 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -546.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652956 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.634 local terms energy: -141.596027 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -36.385 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -537.337091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.955530 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.412 local terms energy: -140.428289 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.648855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341098 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -143.448 Base-Backbone interact. energy: 1.693 local terms energy: -148.422954 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -37.699 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -533.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606618 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.396 local terms energy: -137.441671 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -513.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.469351 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.287 local terms energy: -124.202499 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -498.898735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.898735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515363 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.449 local terms energy: -131.340210 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 7.617 (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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -496.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686268 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.882 local terms energy: -131.264356 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 3.303 (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: 259 Temperature: 0.900000 Total energy: -603.011787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239150 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.003 local terms energy: -157.919848 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -596.235121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482883 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.006 local terms energy: -156.047221 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -586.556395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011333 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.045 local terms energy: -147.447818 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -560.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310061 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.382 local terms energy: -152.208699 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -555.952787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860742 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -156.325 Base-Backbone interact. energy: 0.654 local terms energy: -146.761025 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -543.068589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.390019 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -147.945 Base-Backbone interact. energy: 2.161 local terms energy: -135.080413 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -519.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454606 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.027 local terms energy: -147.894422 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -501.045206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.045206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015022 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.096 local terms energy: -128.200722 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -499.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.040370 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.165 local terms energy: -122.450453 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -493.535505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.944048 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -138.735 Base-Backbone interact. energy: 0.562 local terms energy: -120.986506 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132425 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.604144 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.686633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.719706 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.009 local terms energy: -157.253046 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082307 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.005 local terms energy: -162.384894 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -557.411679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281131 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -148.637 Base-Backbone interact. energy: -2.201 local terms energy: -149.652939 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -540.255796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.446991 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.973 local terms energy: -138.889802 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -520.732287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349747 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -143.875 Base-Backbone interact. energy: 1.126 local terms energy: -132.770316 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.530 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -522.121562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846413 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.221 local terms energy: -146.210889 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 5.725 (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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -487.537010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650510 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.492 local terms energy: -132.855722 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -480.607269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397850 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -134.493 Base-Backbone interact. energy: 2.473 local terms energy: -115.560064 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -35.133 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -510.602341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937164 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -144.733 Base-Backbone interact. energy: 0.130 local terms energy: -127.180901 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -613.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008362 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.280 local terms energy: -173.616304 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.593 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -594.743410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042164 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.000 local terms energy: -163.383708 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.144 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -583.540929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037667 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.008 local terms energy: -157.186166 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -552.170943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992833 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -147.462 Base-Backbone interact. energy: 2.460 local terms energy: -157.651657 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.229 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -547.301468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888598 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -148.423 Base-Backbone interact. energy: 1.223 local terms energy: -149.559850 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -545.494009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867450 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -146.120 Base-Backbone interact. energy: -1.469 local terms energy: -141.804184 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -38.326 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -496.408869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.408869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579913 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -137.819 Base-Backbone interact. energy: -3.215 local terms energy: -107.337024 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -32.619 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -485.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.912893 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.255 local terms energy: -126.911513 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -486.414427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.397342 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -136.132 Base-Backbone interact. energy: 0.523 local terms energy: -123.469083 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -488.207820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.207820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371983 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.633 local terms energy: -134.405942 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -612.127178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.127178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.295722 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.043 local terms energy: -171.657722 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -50.472 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.061813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357496 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.000 local terms energy: -158.896986 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -51.919 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -563.841638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901875 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.748 local terms energy: -154.980262 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -581.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468183 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.412 local terms energy: -161.459132 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -553.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865247 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.976 local terms energy: -147.459481 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -534.935389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.557050 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.475 local terms energy: -135.023003 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -519.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023299 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.347 local terms energy: -129.516953 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -495.155521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.155521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662215 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.454 local terms energy: -125.020134 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.235219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.218561 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.439 local terms energy: -127.826955 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -476.703956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196830 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.248 local terms energy: -125.422353 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.037897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.037897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426108 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.010 local terms energy: -168.287864 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.049329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201304 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.278 local terms energy: -162.818122 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -557.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259942 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.307 local terms energy: -146.921973 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682780 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.649 local terms energy: -147.078129 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -549.745664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097987 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.490 local terms energy: -143.449537 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -528.503975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213190 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.438 local terms energy: -140.369113 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -538.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135803 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -153.697 Base-Backbone interact. energy: 2.709 local terms energy: -138.123345 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -40.896 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -517.419239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760467 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -140.710 Base-Backbone interact. energy: 2.486 local terms energy: -126.486935 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -39.721 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -503.512867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869033 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -127.004 Base-Backbone interact. energy: -1.120 local terms energy: -133.130033 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -36.125 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -493.072397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.693883 (E_RNA) where: Base-Base interactions energy: -370.550 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.499 local terms energy: -126.645830 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.621 (S_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: 264 Temperature: 0.900000 Total energy: -613.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.080958 (E_RNA) where: Base-Base interactions energy: -447.071 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.000 local terms energy: -166.148164 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -609.135488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710899 (E_RNA) where: Base-Base interactions energy: -446.933 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.000 local terms energy: -162.777958 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -583.717327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952643 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.031 local terms energy: -158.145769 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.316 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -542.365345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511489 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -137.466 Base-Backbone interact. energy: 1.674 local terms energy: -148.078477 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 2.146 (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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -551.743919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173341 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.676 local terms energy: -148.252270 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -557.679060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968525 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -144.901 Base-Backbone interact. energy: 1.068 local terms energy: -151.388233 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -535.642356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.642356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446493 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -146.488 Base-Backbone interact. energy: 0.516 local terms energy: -137.389217 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -499.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529015 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -140.689 Base-Backbone interact. energy: -1.616 local terms energy: -128.865711 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -40.405 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: 264 Temperature: 1.300000 Total energy: -507.326444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.326444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.295129 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.778 local terms energy: -133.703443 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -496.866911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.231834 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -134.287 Base-Backbone interact. energy: 1.279 local terms energy: -120.396705 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -35.140 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506200 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.000 local terms energy: -164.836563 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.655919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.918411 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.570424 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -585.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545399 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.020 local terms energy: -155.074050 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -555.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397343 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.762 local terms energy: -147.201347 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -545.792535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.792535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367910 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.489 local terms energy: -139.177895 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -554.068249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731030 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -153.303 Base-Backbone interact. energy: 1.472 local terms energy: -140.635326 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -527.953962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741949 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.919 local terms energy: -129.500720 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.929202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.787130 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -143.127 Base-Backbone interact. energy: 0.376 local terms energy: -140.160041 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -509.392198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810476 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.582 local terms energy: -121.678025 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -494.221751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345957 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.742 local terms energy: -138.071644 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.770757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963629 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.000 local terms energy: -164.523482 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.302 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: 266 Temperature: 0.950000 Total energy: -606.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300741 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.003 local terms energy: -162.839496 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -52.124 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -585.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828517 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -167.467 Base-Backbone interact. energy: 0.371 local terms energy: -146.417729 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -554.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931014 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.483 local terms energy: -137.308905 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -564.717699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031464 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.816 local terms energy: -147.302342 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -520.156024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311454 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.278 local terms energy: -128.646215 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.774 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -513.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657004 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.784 local terms energy: -142.251093 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -507.436916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.436916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457611 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.496 local terms energy: -130.272450 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.877 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -517.279874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253005 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -145.452 Base-Backbone interact. energy: -1.550 local terms energy: -129.136720 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.912905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.912905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.169616 (E_RNA) where: Base-Base interactions energy: -354.707 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.692 local terms energy: -116.770767 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -37.007 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -597.766498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.766498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883960 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.002 local terms energy: -153.361744 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -50.971 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.777008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885396 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.015 local terms energy: -160.318989 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -50.118 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: 267 Temperature: 1.000000 Total energy: -601.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616703 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.455 local terms energy: -170.774438 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.179 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -552.424429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293665 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.286 local terms energy: -160.877677 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.844 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -547.519377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594623 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.453 local terms energy: -149.611513 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -536.201196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859178 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.265 local terms energy: -139.964093 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -515.208808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.199123 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -128.712 Base-Backbone interact. energy: -1.984 local terms energy: -130.933826 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -513.360894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203206 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -139.422 Base-Backbone interact. energy: 1.450 local terms energy: -138.837579 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -491.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553413 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.827 local terms energy: -128.888913 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -505.729131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980570 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -126.845 Base-Backbone interact. energy: 7.173 local terms energy: -138.702062 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -42.073 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -600.335857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499499 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.270247 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.017792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302071 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.007 local terms energy: -160.899573 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831919 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.238 local terms energy: -158.828632 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.699 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -556.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799469 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.878 local terms energy: -142.391696 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.066 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -565.970683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.121765 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -143.566 Base-Backbone interact. energy: 0.315 local terms energy: -149.931397 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -530.007076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.007076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073889 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -139.449 Base-Backbone interact. energy: 1.129 local terms energy: -139.230186 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -522.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.310779 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -147.668 Base-Backbone interact. energy: 0.023 local terms energy: -123.484869 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.899 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -511.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629855 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -144.969 Base-Backbone interact. energy: 2.226 local terms energy: -125.163114 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -39.334 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -524.419564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968129 (E_RNA) where: Base-Base interactions energy: -399.457 where: short stacking energy: -145.811 Base-Backbone interact. energy: 1.524 local terms energy: -127.035211 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -481.001907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697360 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -129.384 Base-Backbone interact. energy: 2.927 local terms energy: -134.549503 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -597.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324517 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.011 local terms energy: -159.887027 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -609.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.118746 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -174.734 Base-Backbone interact. energy: -0.238 local terms energy: -163.419778 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -584.278693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573884 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.020 local terms energy: -149.463297 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -565.319250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947172 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -154.089 Base-Backbone interact. energy: 0.347 local terms energy: -141.740741 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -536.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.214525 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -139.667 Base-Backbone interact. energy: -1.405 local terms energy: -148.953872 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -538.529774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.679356 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -143.189 Base-Backbone interact. energy: 0.007 local terms energy: -141.182864 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 3.150 (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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -520.535211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060288 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.896 local terms energy: -133.427886 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -507.034443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.034443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162517 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -133.368 Base-Backbone interact. energy: -1.307 local terms energy: -140.412352 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.128 (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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -498.917357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.917357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.731977 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.741 local terms energy: -129.481002 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.601 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -495.350089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373703 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -138.232 Base-Backbone interact. energy: 0.219 local terms energy: -124.731996 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411246 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.320 local terms energy: -170.138848 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -591.538026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938590 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.305 local terms energy: -154.362470 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513900 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.094 local terms energy: -154.816969 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.994 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424984 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -151.653 Base-Backbone interact. energy: 2.007 local terms energy: -152.105018 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -540.239555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383926 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.580 local terms energy: -144.570679 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -536.007635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.007635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391296 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.701 local terms energy: -131.010904 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.431 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -524.725603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.923181 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -139.665 Base-Backbone interact. energy: 0.523 local terms energy: -141.066152 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -502.362983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191166 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -132.033 Base-Backbone interact. energy: 0.407 local terms energy: -129.038944 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -510.369564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.979265 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -141.801 Base-Backbone interact. energy: 1.815 local terms energy: -126.668175 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -501.334954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.334954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.997261 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.012 local terms energy: -130.036581 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -34.477 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -612.291471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718333 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.239 local terms energy: -171.996460 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -589.773539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537040 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.010 local terms energy: -157.865866 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.076713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395514 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.158 local terms energy: -163.657044 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -564.289410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.718758 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -149.988 Base-Backbone interact. energy: 2.981 local terms energy: -151.797104 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -556.777299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604962 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -145.761 Base-Backbone interact. energy: 4.936 local terms energy: -153.485981 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.161 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -539.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291389 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -149.629 Base-Backbone interact. energy: -1.581 local terms energy: -135.484072 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -537.691157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954924 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -148.952 Base-Backbone interact. energy: 1.279 local terms energy: -144.872366 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -518.448814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247925 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -133.644 Base-Backbone interact. energy: 4.025 local terms energy: -148.886228 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -506.558371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868950 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.457 local terms energy: -129.279277 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -483.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637619 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -130.775 Base-Backbone interact. energy: 0.548 local terms energy: -120.395669 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.351534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355640 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -171.526114 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -593.250481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540489 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.008 local terms energy: -159.338227 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -594.003059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075525 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.050 local terms energy: -164.665775 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -563.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933919 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -146.960 Base-Backbone interact. energy: 1.438 local terms energy: -151.934994 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.781 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -562.258421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658936 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -155.068 Base-Backbone interact. energy: 1.683 local terms energy: -147.542236 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -530.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872619 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.302 local terms energy: -121.216802 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -34.071 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -535.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479709 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -141.488 Base-Backbone interact. energy: -1.432 local terms energy: -133.321629 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -533.336018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.336018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649557 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -142.197 Base-Backbone interact. energy: 0.619 local terms energy: -134.941573 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.038 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -488.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530102 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.087 local terms energy: -110.635066 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -494.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004329 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.539 local terms energy: -131.456773 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -603.944259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.944259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281945 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.175135 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -592.144866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599740 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -165.615406 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -589.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459340 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.000 local terms energy: -162.003859 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -560.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398834 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.190 local terms energy: -149.308713 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -538.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.804798 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -154.377 Base-Backbone interact. energy: 4.471 local terms energy: -140.182422 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -41.042 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -539.260101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862396 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -143.294 Base-Backbone interact. energy: 1.237 local terms energy: -148.759440 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -529.033796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833355 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.465 local terms energy: -142.801204 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -498.487922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.487922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440716 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -125.173 Base-Backbone interact. energy: -1.223 local terms energy: -139.148570 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -500.136640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165494 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.106 local terms energy: -122.777453 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -486.226690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396193 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -128.224 Base-Backbone interact. energy: -1.994 local terms energy: -126.118844 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721125 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.003 local terms energy: -171.220870 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -597.616618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701251 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.012 local terms energy: -158.947020 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -557.900654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840751 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.088 local terms energy: -152.112228 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.236 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.217655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462476 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.000 local terms energy: -151.802014 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -559.174279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644642 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -155.622 Base-Backbone interact. energy: 0.577 local terms energy: -142.873282 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -534.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306691 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -147.263 Base-Backbone interact. energy: 3.069 local terms energy: -137.748881 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -503.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887233 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -133.696 Base-Backbone interact. energy: 3.719 local terms energy: -134.575540 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.203073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.933089 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -140.066 Base-Backbone interact. energy: -1.495 local terms energy: -130.422645 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -473.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.665979 (E_RNA) where: Base-Base interactions energy: -358.984 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.255 local terms energy: -119.427425 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -490.905841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030157 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -142.967 Base-Backbone interact. energy: -1.304 local terms energy: -108.916881 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.887714 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.076313 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -597.856257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921455 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.291 local terms energy: -161.025165 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -555.242765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618449 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.852 local terms energy: -146.568996 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -557.879111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231660 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -155.022 Base-Backbone interact. energy: 0.975 local terms energy: -141.639059 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -584.757053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232904 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -157.377495 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.117 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: 275 Temperature: 1.150000 Total energy: -511.958875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383205 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -141.690 Base-Backbone interact. energy: 3.647 local terms energy: -141.835063 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -38.913 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -517.839296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037401 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.748 local terms energy: -126.923584 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -463.793490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513300 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -128.933 Base-Backbone interact. energy: 0.622 local terms energy: -113.566411 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 4.720 (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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -510.306180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.306180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881299 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -134.853 Base-Backbone interact. energy: -1.006 local terms energy: -130.267401 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -484.343927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797495 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.584 local terms energy: -127.580943 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -35.786 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.152058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332799 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -167.515744 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -610.363659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465981 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.004 local terms energy: -167.798660 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -558.631385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513866 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -148.934 Base-Backbone interact. energy: 1.006 local terms energy: -143.317373 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -551.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495276 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -142.364 Base-Backbone interact. energy: 0.129 local terms energy: -148.631351 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -575.916846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332583 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -157.873986 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -515.694733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876614 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.328 local terms energy: -123.236138 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -479.722983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.031796 (E_RNA) where: Base-Base interactions energy: -357.877 where: short stacking energy: -130.437 Base-Backbone interact. energy: -1.022 local terms energy: -123.133472 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -518.824829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.824829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247451 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.804 local terms energy: -131.333761 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -491.672712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.672712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769357 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -136.001 Base-Backbone interact. energy: 1.745 local terms energy: -125.625930 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -484.455404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930221 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -142.063 Base-Backbone interact. energy: -1.995 local terms energy: -109.698136 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.804055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047559 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.230 local terms energy: -166.330472 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.605 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -600.977518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087516 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.001 local terms energy: -162.760636 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -570.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838582 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -157.302 Base-Backbone interact. energy: 0.334 local terms energy: -155.402617 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -578.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459698 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -159.394 Base-Backbone interact. energy: 5.879 local terms energy: -153.605302 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.955 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -539.023784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.848105 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -150.277 Base-Backbone interact. energy: -1.215 local terms energy: -137.475115 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -508.665806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368600 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.756 local terms energy: -122.425158 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -513.691406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.188230 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -140.076 Base-Backbone interact. energy: -1.609 local terms energy: -129.456658 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -514.492177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681062 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.283 local terms energy: -138.182182 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.448 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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -498.169302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725023 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -146.141 Base-Backbone interact. energy: 0.642 local terms energy: -121.813683 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -481.229485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.229485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779556 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -130.916 Base-Backbone interact. energy: 0.404 local terms energy: -124.439900 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -612.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.277142 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.006 local terms energy: -169.052672 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.601592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081672 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.017 local terms energy: -155.363361 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -600.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231238 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.001 local terms energy: -156.329539 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.088 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -550.806370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367013 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.480 local terms energy: -147.903512 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -540.831444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.373754 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -141.450 Base-Backbone interact. energy: 2.986 local terms energy: -140.467302 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -524.133408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.475372 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.935 local terms energy: -137.286658 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 3.342 (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: 278 Temperature: 1.200000 Total energy: -521.319592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282697 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -135.045 Base-Backbone interact. energy: 2.223 local terms energy: -135.993747 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -500.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.716922 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.582 local terms energy: -116.480084 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -497.900157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.475320 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.404 local terms energy: -128.726716 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -487.366191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.366191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.251193 (E_RNA) where: Base-Base interactions energy: -361.440 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.220 local terms energy: -129.591629 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -616.757417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026323 (E_RNA) where: Base-Base interactions energy: -450.834 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.000 local terms energy: -166.192401 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -594.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249540 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.095499 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.227 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233441 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.041 local terms energy: -158.921690 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -544.496124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246945 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -144.560 Base-Backbone interact. energy: 0.610 local terms energy: -140.811022 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -553.000783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703647 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -152.429 Base-Backbone interact. energy: 1.502 local terms energy: -144.702875 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -535.313167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650516 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -143.024 Base-Backbone interact. energy: 0.016 local terms energy: -133.280837 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -531.850518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937415 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -149.489 Base-Backbone interact. energy: -1.554 local terms energy: -141.507835 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.483 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -510.512278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287497 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.536 local terms energy: -139.121490 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -501.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074706 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.691 local terms energy: -133.111743 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 9.388 (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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -496.369898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063325 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.092 local terms energy: -114.218410 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -39.337 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -611.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700188 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.000 local terms energy: -167.919510 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -599.133595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401851 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.027 local terms energy: -164.008903 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -594.472572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678984 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.002 local terms energy: -151.618472 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -551.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760456 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.293 local terms energy: -150.079813 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -41.856 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -553.900632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403493 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.837 local terms energy: -143.272808 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -534.704975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.096479 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.047 local terms energy: -149.389102 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -42.155 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: 280 Temperature: 1.200000 Total energy: -551.317892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781320 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.788 local terms energy: -141.690267 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.903 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -487.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913139 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.577 local terms energy: -128.680902 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.172513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984665 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -133.527 Base-Backbone interact. energy: 2.776 local terms energy: -139.485620 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -509.612979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690331 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.738 local terms energy: -135.575134 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 3.077 (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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -615.416122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515481 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.001 local terms energy: -170.616660 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.448767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664569 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.000 local terms energy: -161.196247 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.355674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682590 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.019 local terms energy: -159.368202 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -549.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160048 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.164 local terms energy: -149.156684 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -534.543171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.117308 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.446 local terms energy: -138.832359 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -526.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925211 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.802 local terms energy: -147.216631 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -37.246 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -527.598461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.442957 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -147.461 Base-Backbone interact. energy: -1.124 local terms energy: -139.046896 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.759 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.519601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725798 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -134.499 Base-Backbone interact. energy: 1.621 local terms energy: -133.549389 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.823 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -503.779610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.779610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196869 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.942 local terms energy: -127.683400 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -483.354834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.568693 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -135.810 Base-Backbone interact. energy: 1.552 local terms energy: -128.243709 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 3.214 (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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -615.692623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.787041 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -170.388224 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -609.138295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.138295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266435 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.488 local terms energy: -159.407436 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.344795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502665 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.048 local terms energy: -157.586214 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -559.811270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324772 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.656 local terms energy: -148.533241 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -542.878584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771897 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -144.136 Base-Backbone interact. energy: 0.387 local terms energy: -135.191499 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -39.287 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -522.023861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806240 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.833 local terms energy: -140.487821 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.451 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -509.782572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.782572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435785 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -134.245 Base-Backbone interact. energy: -1.812 local terms energy: -126.337143 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.475 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -500.141426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201188 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.107 local terms energy: -121.187583 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -36.098 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -497.397366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314462 (E_RNA) where: Base-Base interactions energy: -361.387 where: short stacking energy: -140.089 Base-Backbone interact. energy: 0.021 local terms energy: -137.949126 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -38.678 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -488.559400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.559400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.076510 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.112 local terms energy: -107.910171 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.987845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560010 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.000 local terms energy: -170.145027 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.750605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120846 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.277453 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -593.632703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965006 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.339166 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.607 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.974301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244265 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -149.582 Base-Backbone interact. energy: -1.813 local terms energy: -140.996723 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -43.276 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -554.848059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474256 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.216 local terms energy: -142.604862 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.333 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -536.139639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342123 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -147.206 Base-Backbone interact. energy: 1.691 local terms energy: -138.586449 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -512.021037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444638 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.129 local terms energy: -141.006104 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -533.535266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112109 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -144.944 Base-Backbone interact. energy: 0.394 local terms energy: -145.971102 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -492.893171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.893171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887624 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -132.544 Base-Backbone interact. energy: 1.331 local terms energy: -128.612338 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.390 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -495.464962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.464962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214266 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.145 local terms energy: -133.892075 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -604.302993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369279 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -168.053933 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.676465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748992 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.239 local terms energy: -154.745012 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.820 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: 284 Temperature: 1.000000 Total energy: -595.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891343 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.003 local terms energy: -158.696962 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -559.595618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301205 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -146.154 Base-Backbone interact. energy: -1.178 local terms energy: -136.074302 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -40.390 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: 284 Temperature: 1.100000 Total energy: -555.080722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884291 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -147.185 Base-Backbone interact. energy: 1.291 local terms energy: -148.030469 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -533.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.709529 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.392 local terms energy: -144.325863 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -522.775751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703607 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -140.599 Base-Backbone interact. energy: 1.269 local terms energy: -140.345416 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.665523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918686 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.140 local terms energy: -132.263655 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -497.046329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.356668 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -135.340 Base-Backbone interact. energy: 0.676 local terms energy: -120.082713 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -471.115099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.843995 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -126.952 Base-Backbone interact. energy: 2.811 local terms energy: -116.104655 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.104470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.104470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.214024 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.007 local terms energy: -166.448946 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.137826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340983 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.047658 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.652 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -589.847825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046382 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.003 local terms energy: -162.402310 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -52.082 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -546.951189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455936 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.493 local terms energy: -144.149338 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -540.209838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453260 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.104 local terms energy: -141.495096 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -536.402257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239544 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.770 local terms energy: -141.476771 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -536.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325556 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -145.956 Base-Backbone interact. energy: 0.491 local terms energy: -131.279728 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.752 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -522.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462115 (E_RNA) where: Base-Base interactions energy: -383.063 where: short stacking energy: -138.011 Base-Backbone interact. energy: 1.171 local terms energy: -141.569429 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -42.041 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: 285 Temperature: 1.300000 Total energy: -495.448414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836379 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.637 local terms energy: -124.755792 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.410 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -477.555698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.555698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806382 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.539 local terms energy: -119.386464 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 3.251 (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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.022369 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.019 local terms energy: -168.223252 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.431 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -604.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440815 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.001 local terms energy: -170.690155 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.862703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164011 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.368 local terms energy: -159.299671 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -550.729946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705229 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.604 local terms energy: -137.795898 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -554.424937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.424937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634148 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -150.310 Base-Backbone interact. energy: -1.015 local terms energy: -147.745414 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -526.815432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896316 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.225 local terms energy: -145.055388 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -527.702640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.702640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.582557 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.237 local terms energy: -127.988519 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.108 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -517.180828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.180828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657969 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -144.497 Base-Backbone interact. energy: 2.363 local terms energy: -132.046203 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -38.063 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -496.692393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217581 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.852 local terms energy: -137.110579 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -461.002608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.002608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183371 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.406 local terms energy: -123.552127 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.706372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945386 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.000 local terms energy: -169.499335 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.629206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696098 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -164.663438 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -595.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399689 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.002 local terms energy: -158.802606 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.004 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: 287 Temperature: 1.050000 Total energy: -555.507259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901597 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -143.735 Base-Backbone interact. energy: -1.550 local terms energy: -148.213848 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924290 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -147.312 Base-Backbone interact. energy: 1.316 local terms energy: -138.502979 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.826076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.826076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167035 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -143.134 Base-Backbone interact. energy: 0.317 local terms energy: -137.783247 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -528.394451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.394451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736583 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -143.967 Base-Backbone interact. energy: 1.285 local terms energy: -138.466084 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.271 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -517.630782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.630782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.376383 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.814 local terms energy: -136.395291 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.045453 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.457 local terms energy: -116.246406 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -463.834096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.834096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.076493 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.693 local terms energy: -118.718802 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 7.242 (S_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: 288 Temperature: 0.900000 Total energy: -605.565134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020036 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.002 local terms energy: -165.331848 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.236042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580086 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.002 local terms energy: -164.584051 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -570.278765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563686 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -151.003 Base-Backbone interact. energy: 1.752 local terms energy: -148.354799 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -584.273118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602899 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.004 local terms energy: -149.587505 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -538.193947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.864899 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.205 local terms energy: -137.760449 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.915 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -515.102514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517247 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -136.109 Base-Backbone interact. energy: 1.307 local terms energy: -131.909024 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -517.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.845653 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.093 local terms energy: -141.518187 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -40.089 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -514.138182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801388 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -135.811 Base-Backbone interact. energy: 10.808 local terms energy: -139.154847 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -478.240416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316706 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -133.127 Base-Backbone interact. energy: -1.276 local terms energy: -121.697518 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -475.661194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.661194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.380736 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -135.998 Base-Backbone interact. energy: -1.625 local terms energy: -123.810907 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094546 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.000 local terms energy: -156.650308 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -600.022758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.129756 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.001 local terms energy: -164.799071 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -569.607471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183852 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.605 local terms energy: -137.483807 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -592.681696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779205 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.686 local terms energy: -163.168923 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -541.508853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188539 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -146.158 Base-Backbone interact. energy: 2.613 local terms energy: -135.274314 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -36.013 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -531.182694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924906 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.869 local terms energy: -133.482880 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -510.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.313319 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.485 local terms energy: -134.267560 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.886 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -509.292811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.292811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206827 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -139.599 Base-Backbone interact. energy: 4.056 local terms energy: -129.672290 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -494.246385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.246385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863564 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -137.971 Base-Backbone interact. energy: -1.455 local terms energy: -134.431671 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -489.339689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223631 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.043 local terms energy: -121.347209 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -37.846 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.925642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129486 (E_RNA) where: Base-Base interactions energy: -448.820 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.002 local terms energy: -154.519194 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.390641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566887 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.000 local terms energy: -156.982503 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043801 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.003 local terms energy: -163.235418 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -561.052181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433035 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.273 local terms energy: -152.148922 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -536.688057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184391 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.267 local terms energy: -139.451135 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -546.781939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328548 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -145.273 Base-Backbone interact. energy: -1.151 local terms energy: -137.946585 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -534.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759864 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.069 local terms energy: -131.409060 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -480.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127647 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.623 local terms energy: -132.087408 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -497.586679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536585 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -134.205 Base-Backbone interact. energy: 1.194 local terms energy: -140.937348 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -474.721791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.721791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444044 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -122.417 Base-Backbone interact. energy: 0.468 local terms energy: -132.930376 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.014074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.014074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256206 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.000 local terms energy: -166.579334 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549302 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -168.187222 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.184 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -585.665774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229654 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.007 local terms energy: -158.885394 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.256 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -555.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198106 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -150.806 Base-Backbone interact. energy: 0.203 local terms energy: -154.949096 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -35.884 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -518.994622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.994622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037167 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.218 local terms energy: -144.368129 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -526.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687249 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.339 local terms energy: -130.768129 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -531.326382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.326382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794618 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -138.913 Base-Backbone interact. energy: -1.445 local terms energy: -136.043022 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -510.825233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518228 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.304 local terms energy: -130.288330 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -459.051597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.051597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.275705 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.704 local terms energy: -111.957358 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -474.873743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067989 (E_RNA) where: Base-Base interactions energy: -353.007 where: short stacking energy: -134.712 Base-Backbone interact. energy: 1.599 local terms energy: -126.660620 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.623777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813179 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.013 local terms energy: -161.671784 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -609.832969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837683 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.002 local terms energy: -162.242247 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -552.787530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258722 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -159.159 Base-Backbone interact. energy: 1.033 local terms energy: -139.563501 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -572.777268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221383 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.009 local terms energy: -153.003934 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -544.464440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.464440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154027 (E_RNA) where: Base-Base interactions energy: -402.069 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.543 local terms energy: -144.904640 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -510.877900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.877900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528078 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.505 local terms energy: -121.579954 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -532.838647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.838647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247871 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -147.345 Base-Backbone interact. energy: 4.273 local terms energy: -142.290882 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -516.229558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092744 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.836 local terms energy: -129.716958 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -38.700 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -500.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863238 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.113 local terms energy: -127.896304 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 4.381 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -467.560245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.560245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934565 (E_RNA) where: Base-Base interactions energy: -339.616 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.405 local terms energy: -134.913416 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.551714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.551714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.938920 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.002 local terms energy: -166.452936 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.272 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -564.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454566 (E_RNA) where: Base-Base interactions energy: -405.591 where: short stacking energy: -151.567 Base-Backbone interact. energy: 1.737 local terms energy: -162.601055 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.036572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168097 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.254 local terms energy: -161.885682 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.849 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.350876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734109 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.913036 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.905 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -543.352206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.826876 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -147.305 Base-Backbone interact. energy: 1.240 local terms energy: -137.805183 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -38.394 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -526.274507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205527 (E_RNA) where: Base-Base interactions energy: -388.564 where: short stacking energy: -144.143 Base-Backbone interact. energy: 2.235 local terms energy: -141.876157 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -534.789456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.985916 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -149.049 Base-Backbone interact. energy: -1.480 local terms energy: -139.205163 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -512.875290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.875290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491849 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.851 local terms energy: -133.460830 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -511.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513503 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -140.259 Base-Backbone interact. energy: 1.428 local terms energy: -127.650166 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.780 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -482.276714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.276714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157800 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -133.140 Base-Backbone interact. energy: 5.617 local terms energy: -129.328134 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.173 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513322 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -160.671923 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -566.683028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977442 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.037 local terms energy: -147.536562 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -604.118498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.118498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213091 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -163.555 Base-Backbone interact. energy: 0.161 local terms energy: -163.520177 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.849 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: 294 Temperature: 1.050000 Total energy: -581.786806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019887 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.002 local terms energy: -151.606118 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -48.942 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -543.762431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480764 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.285 local terms energy: -146.642800 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -39.882 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -519.101230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.979457 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.216 local terms energy: -129.194211 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.657 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -531.118346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037677 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -140.456 Base-Backbone interact. energy: -1.618 local terms energy: -138.417573 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.364 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -515.988899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459294 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -131.525 Base-Backbone interact. energy: -0.219 local terms energy: -121.554067 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -37.708 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -474.881718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.881718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.117815 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -130.841 Base-Backbone interact. energy: 0.725 local terms energy: -116.416684 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.236 (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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -498.725016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.725016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802606 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.684 local terms energy: -133.791164 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.761409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009025 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.124214 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.749 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.731957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930027 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.005 local terms energy: -158.710499 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.467 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -561.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464453 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.940 local terms energy: -147.060526 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -578.597000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712640 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.005 local terms energy: -152.860259 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -528.940945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939630 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -133.903 Base-Backbone interact. energy: 4.933 local terms energy: -153.523448 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -525.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165233 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.360 local terms energy: -139.002229 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -41.212 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -515.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228972 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.956 local terms energy: -125.949649 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -525.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860633 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.172 local terms energy: -142.010825 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.636 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -483.558564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.558564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123357 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.186 local terms energy: -126.069818 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -494.791829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.791829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376816 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.456 local terms energy: -121.788551 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -38.077 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -613.230935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.230935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702974 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.122 local terms energy: -169.980946 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.670 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -589.025920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212746 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.003 local terms energy: -158.336694 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.245 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.510210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812224 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.157 local terms energy: -152.874180 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -566.474488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.000147 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.785 local terms energy: -138.652244 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -43.057 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -549.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798504 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.517 local terms energy: -147.734574 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -512.001811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144837 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -141.814 Base-Backbone interact. energy: -1.014 local terms energy: -143.268807 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -500.325674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.449239 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.759 local terms energy: -124.562013 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 4.124 (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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -508.810768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420125 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.173 local terms energy: -119.647301 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -515.198305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128787 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.972 local terms energy: -131.159907 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -460.179530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.179530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.327779 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.258 local terms energy: -92.484901 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.097661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.097661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217766 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.034 local terms energy: -163.271660 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.500 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.433391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503609 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -160.210329 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -577.672589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496213 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.000 local terms energy: -152.409928 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -554.123440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119118 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -150.024 Base-Backbone interact. energy: 0.798 local terms energy: -138.855798 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -557.127335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135580 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -159.464 Base-Backbone interact. energy: 1.317 local terms energy: -137.895331 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.054264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786054 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -140.917 Base-Backbone interact. energy: -1.026 local terms energy: -138.561505 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -500.733246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.204541 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.313 local terms energy: -135.341438 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.963 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -504.890692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.250089 (E_RNA) where: Base-Base interactions energy: -375.176 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.617 local terms energy: -134.456409 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 5.359 (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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -494.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.178470 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -140.214 Base-Backbone interact. energy: 1.477 local terms energy: -130.349946 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -451.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.052366 (E_RNA) where: Base-Base interactions energy: -345.752 where: short stacking energy: -127.980 Base-Backbone interact. energy: 0.870 local terms energy: -124.119804 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -614.175899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.175899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339235 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.241 local terms energy: -173.569777 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.846 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -605.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453735 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.021 local terms energy: -167.046342 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321871 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.528 local terms energy: -145.759353 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -547.624543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064214 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -141.347 Base-Backbone interact. energy: -1.186 local terms energy: -143.221506 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -553.487481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500716 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -148.318 Base-Backbone interact. energy: 1.163 local terms energy: -142.920989 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -40.532 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -529.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428461 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.402 local terms energy: -140.094958 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -41.525 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -514.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275703 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.877 local terms energy: -138.290391 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -504.999915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870664 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -142.494 Base-Backbone interact. energy: -1.642 local terms energy: -130.821096 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 6.871 (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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -485.350151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.350151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200792 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -137.803 Base-Backbone interact. energy: 1.335 local terms energy: -118.238628 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -465.692032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341072 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -126.840 Base-Backbone interact. energy: 2.376 local terms energy: -124.537435 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -614.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147319 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -170.390711 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384775 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.000 local terms energy: -150.132227 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.066012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295810 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -154.846892 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.280 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: 299 Temperature: 1.050000 Total energy: -570.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162252 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -149.718 Base-Backbone interact. energy: 0.910 local terms energy: -149.940769 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -554.587320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589182 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -159.028 Base-Backbone interact. energy: -1.233 local terms energy: -135.208112 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -537.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069118 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.287 local terms energy: -148.117950 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -520.034321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146265 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -141.554 Base-Backbone interact. energy: 2.034 local terms energy: -132.042748 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -489.730615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.730615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442667 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.062 local terms energy: -124.601143 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -512.473793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.965285 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -146.391 Base-Backbone interact. energy: 1.202 local terms energy: -114.713787 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.845 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -493.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873726 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -137.860 Base-Backbone interact. energy: 0.156 local terms energy: -129.907135 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.661805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.661805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.787980 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.000 local terms energy: -165.546134 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.744240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869313 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.354403 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -50.953 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: 300 Temperature: 1.000000 Total energy: -588.389624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552024 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.900390 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -571.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893659 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.482 local terms energy: -146.342960 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.626 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -548.328925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080235 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.458 local terms energy: -138.845609 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -548.874557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.857047 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -153.035 Base-Backbone interact. energy: 2.465 local terms energy: -144.812984 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -506.422740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440655 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.400 local terms energy: -134.927383 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.018 (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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -514.227189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450676 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -139.520 Base-Backbone interact. energy: 0.566 local terms energy: -131.746940 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -501.435833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063981 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.825 local terms energy: -128.584328 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -464.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.770626 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -124.121 Base-Backbone interact. energy: 3.210 local terms energy: -118.144447 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -613.386617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.386617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.613391 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.002 local terms energy: -168.214568 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -590.523478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846542 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.000 local terms energy: -158.247035 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.168 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.391622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541431 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.004 local terms energy: -158.405436 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.019 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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -554.243992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803514 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.358 local terms energy: -154.313828 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -551.458904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875171 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -156.646 Base-Backbone interact. energy: 0.329 local terms energy: -135.789566 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -530.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122110 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.057 local terms energy: -139.296876 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -520.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374149 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.652 local terms energy: -133.125805 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -34.435 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -501.330570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.330570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.817289 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.527 local terms energy: -131.577005 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -501.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154886 (E_RNA) where: Base-Base interactions energy: -370.217 where: short stacking energy: -130.895 Base-Backbone interact. energy: 1.718 local terms energy: -133.655855 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.911 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -488.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237585 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.935 local terms energy: -122.009358 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -600.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059896 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.491882 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.271 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -602.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.370216 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.220 local terms energy: -171.780891 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -588.455270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543044 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.002 local terms energy: -155.401700 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.734 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -556.501244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107402 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -146.376 Base-Backbone interact. energy: 0.527 local terms energy: -149.771595 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -545.655175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111130 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.285 local terms energy: -143.778131 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -540.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362277 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -151.176 Base-Backbone interact. energy: 0.061 local terms energy: -136.583236 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -499.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.995351 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -134.033 Base-Backbone interact. energy: 1.642 local terms energy: -127.077637 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -34.482 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -506.511563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169447 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.235 local terms energy: -124.230377 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.974 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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -477.017073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.017073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261280 (E_RNA) where: Base-Base interactions energy: -358.597 where: short stacking energy: -131.606 Base-Backbone interact. energy: 1.876 local terms energy: -123.540442 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -483.815248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954102 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -128.434 Base-Backbone interact. energy: 0.328 local terms energy: -130.538422 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.645096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.645096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.975956 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.575 local terms energy: -163.759443 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.251 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907287 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.294 local terms energy: -155.386546 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.316 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -578.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692240 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.043 local terms energy: -152.364437 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.203 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -559.350820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837859 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -144.732 Base-Backbone interact. energy: 2.274 local terms energy: -152.977811 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -39.740 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -544.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656961 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.962 local terms energy: -137.987084 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -492.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292595 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.144 local terms energy: -133.057166 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -530.853303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.853303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283545 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -145.352 Base-Backbone interact. energy: 3.794 local terms energy: -134.288768 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -532.230094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632493 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.247 local terms energy: -136.861580 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -499.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057936 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -140.045 Base-Backbone interact. energy: 0.418 local terms energy: -120.902443 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -481.103161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.077430 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.625 local terms energy: -131.969644 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 5.974 (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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.490295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716225 (E_RNA) where: Base-Base interactions energy: -444.159 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.556653 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -593.066818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370943 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.579 local terms energy: -156.047507 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -571.926643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363347 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.580 local terms energy: -145.467201 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -577.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355159 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.124 local terms energy: -144.600228 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.154278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214723 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.480 local terms energy: -138.863028 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -40.412 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -520.743474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832999 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.481 local terms energy: -148.591720 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -529.940788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.940788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885638 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.717 local terms energy: -133.434122 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -503.659360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454828 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -138.771 Base-Backbone interact. energy: -1.460 local terms energy: -126.179072 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -523.299186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.299186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054922 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.234 local terms energy: -134.235127 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -471.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667190 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.200 local terms energy: -125.316718 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -604.670479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708073 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.003 local terms energy: -157.542073 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -572.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417660 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -154.770 Base-Backbone interact. energy: 0.332 local terms energy: -149.546237 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -585.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343452 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.280 local terms energy: -163.561142 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.055261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.525371 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.077 local terms energy: -159.128934 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -558.133968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553475 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.304 local terms energy: -140.522082 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -545.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445970 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -150.628 Base-Backbone interact. energy: -1.151 local terms energy: -143.215340 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -508.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756917 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -136.521 Base-Backbone interact. energy: 2.637 local terms energy: -143.589216 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -531.803059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088010 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.124 local terms energy: -143.411765 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -516.325721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673854 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -139.024 Base-Backbone interact. energy: 2.753 local terms energy: -134.637411 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -39.465 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -487.465821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.465821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669827 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -134.148 Base-Backbone interact. energy: -1.354 local terms energy: -123.981819 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -580.724032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671879 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -163.891 Base-Backbone interact. energy: 1.221 local terms energy: -153.481066 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.546888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707520 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.002 local terms energy: -154.580880 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.998 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -584.720946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999772 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.010 local terms energy: -161.756050 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.043 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160617 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.042 local terms energy: -155.604232 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.178134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155998 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.909 local terms energy: -143.594106 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -543.769287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294711 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.034 local terms energy: -139.669581 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -525.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490814 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.810 local terms energy: -139.317240 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -507.540161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777143 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.102 local terms energy: -129.391162 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -513.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755175 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -144.792 Base-Backbone interact. energy: 2.257 local terms energy: -128.368666 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -487.059562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.059562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.763312 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.250 local terms energy: -113.134229 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -591.929265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047696 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.717 local terms energy: -159.198453 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781707 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.000 local terms energy: -166.181518 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.306 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: 307 Temperature: 1.000000 Total energy: -591.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628278 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.000 local terms energy: -157.362571 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.156065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460617 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.004 local terms energy: -154.087917 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.744 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: 307 Temperature: 1.100000 Total energy: -547.793666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436621 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.162 local terms energy: -146.343742 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -533.497364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216425 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -140.736 Base-Backbone interact. energy: 2.819 local terms energy: -139.442976 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -536.981176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540621 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -148.118 Base-Backbone interact. energy: -1.467 local terms energy: -143.001749 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -514.776643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.776643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258328 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -144.086 Base-Backbone interact. energy: 3.522 local terms energy: -126.438041 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.106 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -487.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472145 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -133.969 Base-Backbone interact. energy: 3.131 local terms energy: -131.348308 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -33.464 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -499.416085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423943 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.017 local terms energy: -122.003434 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -604.133955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217827 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.001 local terms energy: -166.992095 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -566.473693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.473693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869207 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -152.376 Base-Backbone interact. energy: 0.304 local terms energy: -141.907654 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 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: -591.327715 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.003 local terms energy: -159.410952 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -586.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075817 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.000 local terms energy: -150.593006 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -549.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992160 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -157.158 Base-Backbone interact. energy: 0.508 local terms energy: -138.847110 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -543.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666554 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -146.429 Base-Backbone interact. energy: 2.337 local terms energy: -141.828326 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.454 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -527.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755866 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.414 local terms energy: -130.697302 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -509.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390421 (E_RNA) where: Base-Base interactions energy: -386.639 where: short stacking energy: -141.030 Base-Backbone interact. energy: 0.584 local terms energy: -126.335864 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -33.011 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -503.763130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642513 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -133.779 Base-Backbone interact. energy: 0.914 local terms energy: -135.557727 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -473.117225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.117225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.025328 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.377 local terms energy: -117.662617 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.513510 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.217 local terms energy: -168.799756 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.336 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -592.714032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084525 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.541 local terms energy: -155.784104 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -571.786429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121787 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -155.755 Base-Backbone interact. energy: 0.227 local terms energy: -156.102638 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -597.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762463 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.633814 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -545.737733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168839 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -154.183 Base-Backbone interact. energy: 1.271 local terms energy: -134.517020 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -538.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.946176 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.087 local terms energy: -121.433466 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103347 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.343 local terms energy: -139.860568 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -516.317418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624166 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -143.518 Base-Backbone interact. energy: 1.648 local terms energy: -132.574199 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -487.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894850 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.661 local terms energy: -125.819539 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -473.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.726874 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.562 local terms energy: -118.612567 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -605.874638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034209 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -166.367045 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -52.070 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: 310 Temperature: 0.950000 Total energy: -606.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506574 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.000 local terms energy: -157.949815 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.401 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -594.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451623 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.122 local terms energy: -158.737287 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -562.615239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801923 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.908 local terms energy: -154.087264 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.948 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -542.066102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446504 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -135.848 Base-Backbone interact. energy: 2.052 local terms energy: -156.167950 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -41.216 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -548.882818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360219 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.350 local terms energy: -143.477727 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -530.626978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182577 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.228 local terms energy: -142.973151 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.754 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -529.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474785 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.165 local terms energy: -126.286999 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -494.838372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649783 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -138.007 Base-Backbone interact. energy: 0.587 local terms energy: -133.067089 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -481.803023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.996224 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.255 local terms energy: -128.671075 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085399 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.216 local terms energy: -173.454929 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -52.193 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.441636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736456 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.163 local terms energy: -167.618988 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -590.654103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827762 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.002 local terms energy: -157.805076 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -554.829888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109761 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.142 local terms energy: -134.664246 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -40.487 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -556.713904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318920 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.660 local terms energy: -151.642440 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -552.501041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182263 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -144.268 Base-Backbone interact. energy: 0.713 local terms energy: -142.243981 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.248 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -529.916392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.916392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497925 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -137.122 Base-Backbone interact. energy: 0.692 local terms energy: -142.396353 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -39.824 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -507.412876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.062686 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -138.478 Base-Backbone interact. energy: 0.211 local terms energy: -131.492346 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -534.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969162 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -140.370 Base-Backbone interact. energy: -1.120 local terms energy: -139.213995 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 1.732 (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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -492.152151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.284572 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.098 local terms energy: -129.705470 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -40.810 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.355626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638715 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.003 local terms energy: -172.981182 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.699947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902744 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -156.646573 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.350 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: 312 Temperature: 1.000000 Total energy: -587.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840082 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -153.776083 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -558.795760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303900 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -150.423 Base-Backbone interact. energy: 0.426 local terms energy: -139.298166 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -40.584 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.146644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449291 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.683 local terms energy: -130.521731 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -518.150318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483054 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -136.206 Base-Backbone interact. energy: -1.891 local terms energy: -136.936120 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -518.441012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.197314 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.245 local terms energy: -114.000142 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.056 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -518.004447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897337 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -140.276 Base-Backbone interact. energy: 0.901 local terms energy: -133.919311 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -493.731023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345606 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -134.352 Base-Backbone interact. energy: -1.665 local terms energy: -120.541963 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -482.762937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.729120 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -135.739 Base-Backbone interact. energy: 4.395 local terms energy: -125.733880 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.355938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523793 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.000 local terms energy: -166.811612 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.369 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.747315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884314 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.140941 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.759225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.823840 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.001 local terms energy: -159.885093 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.658 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -564.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366367 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -147.805 Base-Backbone interact. energy: 1.878 local terms energy: -151.241413 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -560.019197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264073 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.315 local terms energy: -146.277343 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -530.388091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.388091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871066 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -149.220 Base-Backbone interact. energy: 2.152 local terms energy: -144.794433 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.848 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: 313 Temperature: 1.200000 Total energy: -514.621270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598163 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.255 local terms energy: -134.441867 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -504.692384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.692384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507279 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -137.938 Base-Backbone interact. energy: -1.609 local terms energy: -127.204731 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -522.726469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329633 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.746 local terms energy: -132.649488 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -485.570195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.895092 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -135.866 Base-Backbone interact. energy: 1.723 local terms energy: -125.499698 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.986 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.895273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036704 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.383730 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -48.748 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: 314 Temperature: 0.950000 Total energy: -589.618121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778331 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.928199 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.980 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -590.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201224 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.174 local terms energy: -163.781733 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.248 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -570.125602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415291 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.928 local terms energy: -149.746597 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -560.599890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162870 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.304 local terms energy: -147.685434 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.398 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -537.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267104 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.322 local terms energy: -137.202328 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -520.272568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453533 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.592 local terms energy: -135.650854 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -41.676 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -490.625342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672969 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -136.370 Base-Backbone interact. energy: 0.437 local terms energy: -124.576977 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -491.145312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.053797 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.835 local terms energy: -126.656100 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -489.986267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811356 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -137.730 Base-Backbone interact. energy: 1.603 local terms energy: -130.183101 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -614.335452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614621 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -172.074616 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.644 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -595.041841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360000 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.006 local terms energy: -162.350761 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -584.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819628 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.003 local terms energy: -156.168292 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.818 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -554.456670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776021 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.158 local terms energy: -154.852201 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -41.136 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -552.520182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125153 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -147.403 Base-Backbone interact. energy: 0.090 local terms energy: -145.292623 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -537.447616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.447616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.126539 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.010 local terms energy: -144.657267 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.078 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -523.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902562 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -139.543 Base-Backbone interact. energy: 2.111 local terms energy: -133.422598 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -512.156337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.156337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.002007 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.136 local terms energy: -126.235772 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.495 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -492.040200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.040200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024359 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.831 local terms energy: -127.418154 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -510.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.996523 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.647 local terms energy: -128.673200 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -36.926 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.034710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261513 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.000 local terms energy: -165.606506 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.460181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643387 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.122 local terms energy: -156.048877 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.144 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.267192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572374 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.000 local terms energy: -158.380150 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -562.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807259 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.545 local terms energy: -142.250164 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -542.797979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441953 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.621 local terms energy: -145.946904 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -552.222518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827400 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -145.073 Base-Backbone interact. energy: 0.825 local terms energy: -145.193763 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -38.833 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -513.897392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.897392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.205406 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.095 local terms energy: -131.997001 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -501.581629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398861 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.197 local terms energy: -124.713669 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.342 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -503.980204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.670709 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -132.932 Base-Backbone interact. energy: -1.215 local terms energy: -130.713631 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -475.914294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.914294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097829 (E_RNA) where: Base-Base interactions energy: -349.493 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.160 local terms energy: -128.444830 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.687 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.186677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197455 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.000 local terms energy: -163.570521 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -51.010 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -594.785260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034160 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.000 local terms energy: -160.944314 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -595.737395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956837 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.163 local terms energy: -165.866892 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -550.708541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681648 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -145.456 Base-Backbone interact. energy: 5.776 local terms energy: -155.214292 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -40.715 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -551.898616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.898616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740613 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.084 local terms energy: -147.517756 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830390 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -150.257 Base-Backbone interact. energy: 1.689 local terms energy: -136.731660 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.318 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -530.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437297 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -138.272 Base-Backbone interact. energy: 0.629 local terms energy: -141.683104 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -512.715455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621689 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.699 local terms energy: -136.248687 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.352 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -499.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918153 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.908 local terms energy: -129.492980 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -480.972066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.972066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811626 (E_RNA) where: Base-Base interactions energy: -342.917 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.662 local terms energy: -139.233315 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -32.395 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: 318 Temperature: 0.900000 Total energy: -597.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439737 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -163.376147 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -598.704081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.800835 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.123 local terms energy: -162.448510 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -592.213123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583179 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -160.265 Base-Backbone interact. energy: 0.468 local terms energy: -161.293795 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.860 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -548.621826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167474 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.448 local terms energy: -138.351314 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -542.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.792291 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -144.666 Base-Backbone interact. energy: 0.507 local terms energy: -150.402908 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -547.686353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030869 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -151.195 Base-Backbone interact. energy: -1.371 local terms energy: -135.693374 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -539.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523802 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -147.493 Base-Backbone interact. energy: -1.460 local terms energy: -137.714563 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -513.762832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950888 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -138.612 Base-Backbone interact. energy: -1.072 local terms energy: -123.941897 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.262 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -497.805846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922855 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -135.657 Base-Backbone interact. energy: 0.232 local terms energy: -131.062526 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -467.998950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.532986 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -136.283 Base-Backbone interact. energy: 2.967 local terms energy: -112.022774 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -602.494725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704405 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.003 local terms energy: -162.747958 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420785 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.001 local terms energy: -171.049568 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.542928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765157 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.000 local terms energy: -160.412947 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -542.303846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244744 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -142.965 Base-Backbone interact. energy: -2.135 local terms energy: -144.979266 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -530.167950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607138 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -138.468 Base-Backbone interact. energy: 2.123 local terms energy: -133.051451 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -540.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.640072 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.089 local terms energy: -136.505506 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.177 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -549.681083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481418 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -157.391 Base-Backbone interact. energy: 0.098 local terms energy: -145.181798 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -41.254 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -509.595591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679820 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.414 local terms energy: -137.004716 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -41.051 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -506.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.732883 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.524 local terms energy: -133.182436 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -482.205657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.205657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927106 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -135.896 Base-Backbone interact. energy: -1.162 local terms energy: -121.801654 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.229 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.024732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137877 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.161 local terms energy: -165.307054 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.700418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999202 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.855945 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.888 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.436237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496733 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.002 local terms energy: -162.365028 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -551.361515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734649 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -148.793 Base-Backbone interact. energy: -1.314 local terms energy: -139.481592 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.227848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104397 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -146.009 Base-Backbone interact. energy: -1.233 local terms energy: -143.598739 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -39.576 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -536.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099184 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.480 local terms energy: -136.272386 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.850 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -528.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221264 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -144.982 Base-Backbone interact. energy: 1.206 local terms energy: -138.956086 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -525.507467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.507467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441275 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -143.519 Base-Backbone interact. energy: 2.734 local terms energy: -139.871758 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -503.300811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.300811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288785 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.050 local terms energy: -126.411324 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.273 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -488.313168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.571344 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.272 local terms energy: -123.503517 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.439904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.439904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627884 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.000 local terms energy: -162.385931 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.385 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.679081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811334 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.009 local terms energy: -157.152260 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.917958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284711 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -156.134049 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -561.371738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955362 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -150.471 Base-Backbone interact. energy: 0.255 local terms energy: -158.184429 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -42.977 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -527.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536104 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.939 local terms energy: -138.449099 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -545.969049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.969049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.968759 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -142.249 Base-Backbone interact. energy: 3.561 local terms energy: -146.819091 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -537.377509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588614 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -149.193 Base-Backbone interact. energy: 0.653 local terms energy: -132.147255 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -517.253385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.253385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002829 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -136.701 Base-Backbone interact. energy: 0.419 local terms energy: -137.132952 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 2.749 (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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -483.233846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109147 (E_RNA) where: Base-Base interactions energy: -345.670 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.491 local terms energy: -142.930586 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -465.409915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.409915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.355438 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -127.815 Base-Backbone interact. energy: 0.042 local terms energy: -127.892652 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.023938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.326390 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.045 local terms energy: -165.047839 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.308842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521418 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.000 local terms energy: -165.542497 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -562.662248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819027 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.371 local terms energy: -147.786958 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -42.042 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -572.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706400 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.005 local terms energy: -160.315234 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -538.562158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988814 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.044 local terms energy: -145.680286 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -531.643631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013343 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -141.474 Base-Backbone interact. energy: 1.164 local terms energy: -145.569099 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.012 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -537.712322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554390 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.081 local terms energy: -144.623774 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -514.767491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.806746 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.855 local terms energy: -140.389259 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -499.446643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223712 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.583 local terms energy: -119.492799 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -469.067356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150281 (E_RNA) where: Base-Base interactions energy: -357.580 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.248 local terms energy: -119.322298 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149396 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.002 local terms energy: -165.248040 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -608.698531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769831 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.123 local terms energy: -168.196000 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -572.535358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992830 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.193 local terms energy: -159.574240 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.308696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591384 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.165 local terms energy: -149.441001 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -544.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896269 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -150.027 Base-Backbone interact. energy: 0.756 local terms energy: -133.758567 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -545.658670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744931 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -148.194 Base-Backbone interact. energy: 1.683 local terms energy: -151.518849 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -524.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746151 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -137.449 Base-Backbone interact. energy: 1.083 local terms energy: -142.382531 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -38.065 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -514.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632632 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.415 local terms energy: -138.453463 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.304 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -509.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624818 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -132.524 Base-Backbone interact. energy: 0.668 local terms energy: -133.981350 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -478.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.343338 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.254 local terms energy: -120.029946 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.885868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.885868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994945 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.285 local terms energy: -166.836024 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.106 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -603.398792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520490 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -167.637245 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -578.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106495 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.015 local terms energy: -154.622412 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -556.602112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076422 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -150.905 Base-Backbone interact. energy: 2.591 local terms energy: -151.372567 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.260 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -547.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915855 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.402 local terms energy: -138.477562 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -538.267242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077037 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.721 local terms energy: -146.571032 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -40.695 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -514.777953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458840 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.288 local terms energy: -126.606415 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -505.185829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.185829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398430 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.181 local terms energy: -129.311757 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -492.596594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917596 (E_RNA) where: Base-Base interactions energy: -378.043 where: short stacking energy: -137.696 Base-Backbone interact. energy: 3.075 local terms energy: -119.949484 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -469.055238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.863233 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -122.963 Base-Backbone interact. energy: 0.321 local terms energy: -117.393231 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.866443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019828 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -162.284805 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.782 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.868658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007985 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.902847 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -565.377169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794878 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.025 local terms energy: -147.655416 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -534.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.774676 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -150.935 Base-Backbone interact. energy: -1.292 local terms energy: -137.554223 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -41.091 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -549.679670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601418 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -147.753 Base-Backbone interact. energy: 1.351 local terms energy: -136.051728 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -39.156 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.759089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527396 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -138.169 Base-Backbone interact. energy: 0.022 local terms energy: -134.822489 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -36.443 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -543.000900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202334 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -143.394 Base-Backbone interact. energy: 0.188 local terms energy: -149.645965 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -38.914 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -504.708633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515452 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -125.478 Base-Backbone interact. energy: 1.217 local terms energy: -140.649054 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -500.806369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550500 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -138.516 Base-Backbone interact. energy: 0.007 local terms energy: -126.846167 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -39.413 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -475.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.077561 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -127.843 Base-Backbone interact. energy: -1.151 local terms energy: -113.572190 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.469452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841751 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.632 local terms energy: -171.430515 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.455379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.455379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548848 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.000 local terms energy: -163.471167 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -587.572280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750170 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.310 local terms energy: -158.916230 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -544.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447662 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.692 local terms energy: -146.319644 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -536.371791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.371791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.432938 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.081 local terms energy: -144.070188 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.467 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -538.851176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797978 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -143.306 Base-Backbone interact. energy: 1.090 local terms energy: -141.313156 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.709 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -534.130565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568852 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.759 local terms energy: -140.907496 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -40.830 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -503.095705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.095705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398935 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.650 local terms energy: -125.335409 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -462.161832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.161832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.941094 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -133.202 Base-Backbone interact. energy: 2.738 local terms energy: -118.360687 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -492.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645561 (E_RNA) where: Base-Base interactions energy: -369.032 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.306 local terms energy: -124.920192 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -39.323 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.501450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695507 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.041 local terms energy: -162.250057 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.446455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815076 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.008 local terms energy: -155.576233 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.227 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -577.690674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128143 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.029 local terms energy: -142.209427 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -568.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198865 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.194 local terms energy: -151.193297 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.373 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -546.557428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235372 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.109 local terms energy: -147.981648 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -538.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972168 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -144.596 Base-Backbone interact. energy: 1.599 local terms energy: -138.118405 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -520.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232726 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -138.502 Base-Backbone interact. energy: 0.254 local terms energy: -137.053155 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -517.199659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.488359 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -145.586 Base-Backbone interact. energy: 0.308 local terms energy: -126.112895 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -471.587701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.587701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.254864 (E_RNA) where: Base-Base interactions energy: -351.392 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.456 local terms energy: -125.406844 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -35.261 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -497.115026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847496 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.805 local terms energy: -121.674485 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.249895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389088 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.000 local terms energy: -162.718651 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.139 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.216702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262398 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.158 local terms energy: -158.079573 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.188071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351820 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.034 local terms energy: -155.801551 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -565.718660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480424 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.391 local terms energy: -142.387136 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.074 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -555.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574092 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.599 local terms energy: -142.172652 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -546.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864593 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -141.400 Base-Backbone interact. energy: 0.017 local terms energy: -137.632490 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -516.335044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789208 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.525 local terms energy: -127.200506 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.085 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -530.402166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.298167 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.758 local terms energy: -143.042077 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -506.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.549874 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.469 local terms energy: -130.759344 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -38.102 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -448.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085886 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.229 local terms energy: -128.632267 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -604.350725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452132 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.633 local terms energy: -163.646900 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -52.019 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: 329 Temperature: 0.950000 Total energy: -596.109446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245968 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.034 local terms energy: -157.911461 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.603964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.603964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799752 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.295 local terms energy: -158.800779 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -552.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044660 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.807 local terms energy: -141.213471 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -552.660821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.660821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842719 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.264 local terms energy: -144.390165 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.632 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -519.035483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527941 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.999 local terms energy: -132.450396 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -538.957277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134731 (E_RNA) where: Base-Base interactions energy: -396.869 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.659 local terms energy: -141.606483 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -517.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.607639 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -144.062 Base-Backbone interact. energy: 0.655 local terms energy: -139.940614 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -484.962317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436681 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -134.188 Base-Backbone interact. energy: -1.228 local terms energy: -128.034121 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -35.932 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -468.291090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935912 (E_RNA) where: Base-Base interactions energy: -343.991 where: short stacking energy: -124.628 Base-Backbone interact. energy: -1.216 local terms energy: -126.729487 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.106082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227218 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.008 local terms energy: -158.730656 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.933 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.130890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310793 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.000 local terms energy: -165.776704 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.968781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268973 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.006 local terms energy: -158.251494 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.403 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: 330 Temperature: 1.050000 Total energy: -560.395959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374939 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -154.188 Base-Backbone interact. energy: -2.342 local terms energy: -136.443869 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -536.957694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664203 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -149.664 Base-Backbone interact. energy: 0.081 local terms energy: -127.491889 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -541.083617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735312 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -146.270 Base-Backbone interact. energy: 0.880 local terms energy: -142.119443 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -518.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134207 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.661 local terms energy: -131.093350 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -509.143999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.143999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.804349 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.630 local terms energy: -135.985136 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.581 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -494.223135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146713 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.667 local terms energy: -128.598605 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.153 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -464.434142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.434142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.953127 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.289 local terms energy: -115.348082 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697970 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.967545 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.789 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: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -597.078098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098605 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.000 local terms energy: -157.717216 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.017 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.243377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.243377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429446 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -163.340461 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.222 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -564.219230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312892 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.578 local terms energy: -149.705920 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.890 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -563.373800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119572 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.954 local terms energy: -151.684159 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -521.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961755 (E_RNA) where: Base-Base interactions energy: -393.229 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.820 local terms energy: -127.912631 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.469 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -515.089042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852546 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -135.835 Base-Backbone interact. energy: -1.130 local terms energy: -126.198282 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -502.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.459042 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.582 local terms energy: -128.284243 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -505.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569009 (E_RNA) where: Base-Base interactions energy: -374.522 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.327 local terms energy: -131.720013 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -489.827373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.827373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007659 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.809 local terms energy: -128.965872 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -604.782043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987443 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.005 local terms energy: -168.766863 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -597.638133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868234 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.376590 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -587.037511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222937 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.058 local terms energy: -161.355451 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -553.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942562 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -156.047 Base-Backbone interact. energy: 0.062 local terms energy: -132.099414 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -545.703499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.089098 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -148.435 Base-Backbone interact. energy: 1.783 local terms energy: -148.967302 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -543.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504574 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.790 local terms energy: -138.555778 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -44.350 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -527.443675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285576 (E_RNA) where: Base-Base interactions energy: -389.635 where: short stacking energy: -138.643 Base-Backbone interact. energy: 1.409 local terms energy: -140.058594 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -495.802973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.802973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563896 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -143.184 Base-Backbone interact. energy: 1.885 local terms energy: -125.005893 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -37.565 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -493.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222097 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.382 local terms energy: -117.981195 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. 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: -482.124402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.124402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023702 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -131.621 Base-Backbone interact. energy: 1.676 local terms energy: -125.000910 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.878111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234686 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.000 local terms energy: -161.247485 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.885371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096649 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.122 local terms energy: -166.244112 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -589.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152853 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.000 local terms energy: -166.541782 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -564.149666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264237 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.987 local terms energy: -156.961680 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -545.814241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377331 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -152.394 Base-Backbone interact. energy: 0.030 local terms energy: -136.093742 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.170 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -529.689570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.689570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506883 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -151.038 Base-Backbone interact. energy: 0.124 local terms energy: -130.184373 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -528.094351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094751 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -145.042 Base-Backbone interact. energy: 0.015 local terms energy: -129.365078 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -504.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737193 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.553 local terms energy: -122.690598 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -507.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744930 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -137.222 Base-Backbone interact. energy: 1.034 local terms energy: -135.065164 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -480.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842015 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -131.241 Base-Backbone interact. energy: 3.278 local terms energy: -134.715847 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.723710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.723710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751014 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.166 local terms energy: -164.821472 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.604 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.879543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186986 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.518277 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -562.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963417 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -152.251 Base-Backbone interact. energy: 0.007 local terms energy: -145.814292 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504460 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.239620 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -533.136481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407386 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -141.538 Base-Backbone interact. energy: 1.355 local terms energy: -150.383808 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 2.271 (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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -536.087286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461127 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -138.257 Base-Backbone interact. energy: -1.689 local terms energy: -138.062171 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -521.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.883440 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -136.668 Base-Backbone interact. energy: 1.518 local terms energy: -148.732579 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -41.116 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -513.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.923259 (E_RNA) where: Base-Base interactions energy: -378.908 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.869 local terms energy: -137.147143 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -515.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565951 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -142.132 Base-Backbone interact. energy: -1.399 local terms energy: -134.319519 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -454.547023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547912 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -120.527 Base-Backbone interact. energy: 0.266 local terms energy: -118.705546 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 7.001 (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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.579980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.733177 (E_RNA) where: Base-Base interactions energy: -447.511 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.042 local terms energy: -162.180231 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.696 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: 335 Temperature: 0.950000 Total energy: -605.211300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395720 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -165.292757 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.207 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -557.377186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040572 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.310 local terms energy: -144.770065 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -40.143 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728292 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -161.142 Base-Backbone interact. energy: 1.495 local terms energy: -160.029990 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -52.333 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: 335 Temperature: 1.100000 Total energy: -548.666789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097119 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -144.161 Base-Backbone interact. energy: -1.139 local terms energy: -144.386649 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -534.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564476 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.841 local terms energy: -146.792087 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 3.769 (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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -524.704505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656995 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -139.527 Base-Backbone interact. energy: 3.534 local terms energy: -147.201652 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.076 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: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -522.695633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.333216 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.299 local terms energy: -129.173081 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -532.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366740 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.599 local terms energy: -138.320966 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.995 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -495.541495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822467 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.282 local terms energy: -109.892523 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.718958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995132 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.006 local terms energy: -168.966059 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.515386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737727 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.000 local terms energy: -157.432117 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.174 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -601.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565033 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.004 local terms energy: -162.463888 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.249 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -551.851977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026203 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -144.597 Base-Backbone interact. energy: 1.572 local terms energy: -138.469120 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -41.884 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -546.791985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.791985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.443187 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.923 local terms energy: -150.722936 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -42.230 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -524.741210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.083587 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -143.860 Base-Backbone interact. energy: -1.545 local terms energy: -131.920287 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -511.351927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.351927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.190585 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -147.157 Base-Backbone interact. energy: 0.294 local terms energy: -124.119058 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -521.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839332 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.037 local terms energy: -133.661385 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -546.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.253824 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -140.942 Base-Backbone interact. energy: 7.545 local terms energy: -154.889120 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -492.278074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.278074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202550 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.450 local terms energy: -121.725215 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -611.660187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986023 (E_RNA) where: Base-Base interactions energy: -443.265 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.003 local terms energy: -169.552903 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998922 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.042 local terms energy: -159.446645 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -603.818395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080473 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.000 local terms energy: -158.035225 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.874 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -570.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536873 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -150.430 Base-Backbone interact. energy: 0.098 local terms energy: -147.877793 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -537.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468545 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -148.970 Base-Backbone interact. energy: -1.441 local terms energy: -133.477221 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -531.866946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180694 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -144.843 Base-Backbone interact. energy: 0.423 local terms energy: -144.132296 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -521.621538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675612 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -141.081 Base-Backbone interact. energy: 0.603 local terms energy: -132.695659 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -534.774429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.774429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098288 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -146.652 Base-Backbone interact. energy: 1.837 local terms energy: -134.889254 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -41.833 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -511.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720874 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.361 local terms energy: -119.635145 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -38.791 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -488.549225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.017580 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.455 local terms energy: -133.565152 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -603.968968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038204 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.002 local terms energy: -166.553796 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.796062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102314 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -170.587085 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.520 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178194 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.004 local terms energy: -163.535739 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.681 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -558.024113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490251 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -146.971 Base-Backbone interact. energy: -1.842 local terms energy: -152.811258 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -546.595629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393738 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.092 local terms energy: -145.849712 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -548.833770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273104 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -150.363 Base-Backbone interact. energy: 1.419 local terms energy: -145.581704 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -525.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261084 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.272 local terms energy: -134.648723 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -533.514111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381876 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -136.781 Base-Backbone interact. energy: -1.013 local terms energy: -143.016703 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -504.889770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.889770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.203492 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -132.563 Base-Backbone interact. energy: 5.659 local terms energy: -130.245086 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -40.524 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -509.952048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.952048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952615 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.862 local terms energy: -122.535380 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.816110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862608 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.575 local terms energy: -165.180453 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -607.966880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003762 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.000 local terms energy: -167.490579 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.812931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921964 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.005 local terms energy: -160.295235 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.079 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -558.402727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966065 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.467 local terms energy: -141.689704 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -537.279614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840977 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -147.610 Base-Backbone interact. energy: 1.833 local terms energy: -128.454868 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.920532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.920532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817299 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.033 local terms energy: -143.589625 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 5.897 (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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -524.994346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.994346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733731 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.135 local terms energy: -132.468290 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -35.383 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -522.177755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.094823 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.158 local terms energy: -122.119503 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -502.780363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.780363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823171 (E_RNA) where: Base-Base interactions energy: -381.212 where: short stacking energy: -135.506 Base-Backbone interact. energy: 4.587 local terms energy: -128.198186 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -494.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055065 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.476 local terms energy: -116.327551 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -605.001546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184431 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.264 local terms energy: -164.811382 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.531 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -594.884151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023925 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.000 local terms energy: -157.884566 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -587.544126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086960 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.318 local terms energy: -164.335756 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -557.494349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716835 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.649 local terms energy: -144.987894 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -540.763271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422570 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.548 local terms energy: -144.339791 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -523.261152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228050 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -143.688 Base-Backbone interact. energy: 0.009 local terms energy: -143.788155 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -532.172816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.685732 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -147.711 Base-Backbone interact. energy: 0.959 local terms energy: -132.882008 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -499.692099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521177 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -136.104 Base-Backbone interact. energy: 0.825 local terms energy: -112.377438 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -482.232451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.232451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569191 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -138.289 Base-Backbone interact. energy: 1.504 local terms energy: -110.362540 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -484.868602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008718 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.219 local terms energy: -119.377031 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.954164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.195030 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.041 local terms energy: -167.321771 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -595.683930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866019 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -158.202366 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.900 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482224 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -152.270357 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -565.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401693 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.126 local terms energy: -138.691024 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.460 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -552.234966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149524 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.032 local terms energy: -152.493764 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -527.015540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810141 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.487 local terms energy: -137.277129 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -520.310626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028812 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -139.847 Base-Backbone interact. energy: 0.164 local terms energy: -125.377427 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -516.754739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.176640 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -135.993 Base-Backbone interact. energy: -1.980 local terms energy: -126.734015 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -36.531 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -512.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566466 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -140.068 Base-Backbone interact. energy: 2.960 local terms energy: -132.646513 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -498.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.233564 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -129.471 Base-Backbone interact. energy: 0.645 local terms energy: -133.372894 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.508 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.941721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110219 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.003 local terms energy: -170.265776 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -52.465 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.471761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584674 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.056 local terms energy: -161.161168 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -567.539215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848334 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.460 local terms energy: -143.868170 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.664232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022676 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.042 local terms energy: -153.727872 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -549.565962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.565962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818679 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.250 local terms energy: -137.147027 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -534.229372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093472 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.173 local terms energy: -138.774023 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -508.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.026700 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.703 local terms energy: -122.077681 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -514.241726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.860320 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.385 local terms energy: -142.875546 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -504.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722167 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.045 local terms energy: -130.152214 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -461.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.376083 (E_RNA) where: Base-Base interactions energy: -345.646 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.788 local terms energy: -117.941827 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573858 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.156 local terms energy: -164.487167 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.964617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165240 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.000 local terms energy: -159.524138 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.708 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -576.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342244 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -151.591 Base-Backbone interact. energy: -1.810 local terms energy: -151.488838 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.817 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -554.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819984 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.546 local terms energy: -143.628696 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.099 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.161009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393560 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.680 local terms energy: -153.012485 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.413 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.376963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795927 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.352 local terms energy: -139.875283 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -531.555362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964659 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.027 local terms energy: -147.210446 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -525.872496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.818857 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.628 local terms energy: -127.624294 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -496.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.773667 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -138.323 Base-Backbone interact. energy: 1.873 local terms energy: -116.135382 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.021 (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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -472.514411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.939236 (E_RNA) where: Base-Base interactions energy: -354.616 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.272 local terms energy: -122.594764 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -606.890847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016733 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.003 local terms energy: -165.500339 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -597.332664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542046 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -162.736721 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -569.645905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770174 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -145.362 Base-Backbone interact. energy: -1.471 local terms energy: -143.609388 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -557.050673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733814 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -149.909 Base-Backbone interact. energy: -1.505 local terms energy: -141.403475 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -532.058645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406735 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -142.940 Base-Backbone interact. energy: 0.192 local terms energy: -144.907972 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -37.254 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: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -574.395101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860014 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.008 local terms energy: -155.969719 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -529.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580176 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.743 local terms energy: -137.791091 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -502.494039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628284 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -134.070 Base-Backbone interact. energy: -1.069 local terms energy: -125.507489 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -502.269118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.269118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.660518 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -144.766 Base-Backbone interact. energy: -1.730 local terms energy: -124.763401 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 4.391 (S_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: 344 Temperature: 1.350000 Total energy: -497.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.909491 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.142 local terms energy: -129.904726 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -611.971193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.089196 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.000 local terms energy: -162.196899 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -48.855 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: 345 Temperature: 0.950000 Total energy: -601.914619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068977 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.156 local terms energy: -160.715696 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.622 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -570.648919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108202 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -155.301 Base-Backbone interact. energy: -1.215 local terms energy: -149.918298 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -547.950947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.950947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649558 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -148.389 Base-Backbone interact. energy: 2.077 local terms energy: -134.595116 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -537.071510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334250 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -140.355 Base-Backbone interact. energy: -1.702 local terms energy: -135.261913 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.627 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -542.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910153 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -144.475 Base-Backbone interact. energy: -2.168 local terms energy: -136.409663 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -557.295717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440208 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.001 local terms energy: -142.375839 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -512.310331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704234 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -142.500 Base-Backbone interact. energy: 0.138 local terms energy: -137.473523 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -37.593 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -519.995264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.663229 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.391 local terms energy: -130.150831 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -499.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469614 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.664 local terms energy: -136.915485 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.871 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.750853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030816 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.280 local terms energy: -166.925654 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.200 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -597.793475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926126 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.454 local terms energy: -161.662902 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -563.088046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535536 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.041 local terms energy: -147.501611 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -546.440683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268926 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -138.209 Base-Backbone interact. energy: -1.058 local terms energy: -148.731291 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -554.560207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602016 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -146.115 Base-Backbone interact. energy: -1.217 local terms energy: -147.313572 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -531.717250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632960 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -145.953 Base-Backbone interact. energy: -1.221 local terms energy: -139.065515 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -562.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173791 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.001 local terms energy: -139.081295 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.512 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -508.937768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.937768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095594 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -135.783 Base-Backbone interact. energy: -1.406 local terms energy: -126.323367 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -36.928 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -495.882080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.059863 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.093 local terms energy: -128.144816 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -482.509232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.509232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.165604 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.727 local terms energy: -131.949180 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 7.656 (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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -615.271699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.271699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467895 (E_RNA) where: Base-Base interactions energy: -447.488 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.001 local terms energy: -167.978804 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.359 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.899437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272702 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.004 local terms energy: -164.552272 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -577.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101648 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -154.296 Base-Backbone interact. energy: 0.037 local terms energy: -158.787813 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -43.848 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -562.864409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483663 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -150.463 Base-Backbone interact. energy: 1.712 local terms energy: -141.147362 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -43.256 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -545.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021108 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -138.401 Base-Backbone interact. energy: -1.414 local terms energy: -154.692640 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.084273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519587 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -162.021 Base-Backbone interact. energy: 0.755 local terms energy: -149.545619 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -535.107718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914025 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -146.820 Base-Backbone interact. energy: -1.334 local terms energy: -132.053742 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -36.552 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -518.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140944 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -141.975 Base-Backbone interact. energy: 4.922 local terms energy: -144.708510 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.182 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -512.057739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891590 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -142.066 Base-Backbone interact. energy: 1.522 local terms energy: -127.075409 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -39.445 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -487.707182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430634 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.375 local terms energy: -117.831731 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -609.730919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.730919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871121 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.310745 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197836 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.949689 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -558.711103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716397 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -150.230 Base-Backbone interact. energy: 2.138 local terms energy: -157.479910 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -562.321101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020117 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -154.953 Base-Backbone interact. energy: 3.941 local terms energy: -152.232255 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -572.174650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629769 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -157.076 Base-Backbone interact. energy: 1.210 local terms energy: -152.201434 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -547.809477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.809477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140140 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -150.153 Base-Backbone interact. energy: 1.005 local terms energy: -139.664006 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -533.376384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901426 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -140.664 Base-Backbone interact. energy: 1.080 local terms energy: -146.391941 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -504.334374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478577 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -137.809 Base-Backbone interact. energy: 1.224 local terms energy: -134.809706 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -504.362224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.362224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395155 (E_RNA) where: Base-Base interactions energy: -381.261 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.419 local terms energy: -128.361103 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -485.540693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.540693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.299398 (E_RNA) where: Base-Base interactions energy: -359.353 where: short stacking energy: -136.872 Base-Backbone interact. energy: 1.561 local terms energy: -128.507679 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -38.775 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -610.110530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.110530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238334 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.436957 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.674472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785143 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.001 local terms energy: -150.977379 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -559.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159130 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -153.996 Base-Backbone interact. energy: 5.353 local terms energy: -144.723812 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -593.105462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461209 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.002 local terms energy: -160.681761 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.467 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -553.511708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149339 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -153.442 Base-Backbone interact. energy: 2.551 local terms energy: -145.821766 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -43.381 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -523.267831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.302229 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.567 local terms energy: -135.456125 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.537 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -514.900305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.900305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892128 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -137.307 Base-Backbone interact. energy: -1.012 local terms energy: -128.977271 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.058 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -515.838078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049746 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.754 local terms energy: -140.617557 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -515.374443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168778 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -137.256 Base-Backbone interact. energy: 2.412 local terms energy: -136.938530 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -486.308440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.308440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.005095 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.120 local terms energy: -123.190826 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.375 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -604.847121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.847121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102812 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.000 local terms energy: -163.834180 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.686 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.593756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646976 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.239 local terms energy: -157.481739 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -592.207224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647754 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -158.417913 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.048 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -542.949049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284231 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.674 local terms energy: -134.253536 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.665 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -550.879582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366127 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.320 local terms energy: -134.870139 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -535.092082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228536 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.471 local terms energy: -144.029886 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -514.690281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.690281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619978 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.165 local terms energy: -137.404346 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -521.779041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641175 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.283 local terms energy: -143.409256 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.078 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -501.156239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051044 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -129.318 Base-Backbone interact. energy: 1.534 local terms energy: -136.524362 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -489.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073702 (E_RNA) where: Base-Base interactions energy: -366.417 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.992 local terms energy: -129.120633 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.928513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240580 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.001 local terms energy: -171.053644 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -596.886999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225322 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.043 local terms energy: -155.764666 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -607.020729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200436 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -160.967567 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -542.918774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260686 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.230 local terms energy: -146.833353 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.415 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: 351 Temperature: 1.100000 Total energy: -535.339343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500190 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -143.029 Base-Backbone interact. energy: 5.071 local terms energy: -145.618929 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -524.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028777 (E_RNA) where: Base-Base interactions energy: -391.449 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.221 local terms energy: -134.359215 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -517.555203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.873750 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.223 local terms energy: -148.740105 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -505.277822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188926 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.682 local terms energy: -131.667097 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -507.486128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.486128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239786 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -133.927 Base-Backbone interact. energy: 0.827 local terms energy: -125.786966 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -36.944 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -488.279581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.279581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882117 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.671 local terms energy: -112.974971 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121331 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.217 local terms energy: -163.034599 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -605.590268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.940994 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.002 local terms energy: -159.898231 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -597.039570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059465 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.211 local terms energy: -159.231290 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -549.340274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.340274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914729 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -147.613 Base-Backbone interact. energy: 2.480 local terms energy: -145.133284 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -552.997360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227907 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.884 local terms energy: -149.341793 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -41.000 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -531.474654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.653131 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.051 local terms energy: -133.620603 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -506.006314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984124 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -134.774 Base-Backbone interact. energy: 0.863 local terms energy: -119.355701 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -510.986833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.986833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.121604 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -126.872 Base-Backbone interact. energy: -1.162 local terms energy: -146.330682 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -505.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299985 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.023 local terms energy: -142.231182 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -493.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598023 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -128.635 Base-Backbone interact. energy: 6.266 local terms energy: -137.913277 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.638 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.198309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.198309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.550191 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.000 local terms energy: -173.349896 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -51.788 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.638006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908323 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.041 local terms energy: -161.395593 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024498 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.002 local terms energy: -156.532370 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -552.920400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465759 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -148.309 Base-Backbone interact. energy: 1.052 local terms energy: -145.307645 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -39.322 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -538.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925256 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -145.051 Base-Backbone interact. energy: -1.215 local terms energy: -150.513503 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -526.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917937 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.578 local terms energy: -124.343221 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -506.055926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.380309 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.719 local terms energy: -124.172913 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -39.209 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -520.246232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176739 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.217 local terms energy: -123.168927 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -509.408390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.983351 (E_RNA) where: Base-Base interactions energy: -367.725 where: short stacking energy: -125.672 Base-Backbone interact. energy: -1.026 local terms energy: -142.232311 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.705410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921180 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -132.706 Base-Backbone interact. energy: 2.675 local terms energy: -142.600143 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -611.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905232 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.690697 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.760845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918448 (E_RNA) where: Base-Base interactions energy: -451.500 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.041 local terms energy: -156.377509 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.535698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838835 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.002 local terms energy: -151.629196 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -553.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760803 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.453 local terms energy: -147.608386 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -40.401 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: 354 Temperature: 1.100000 Total energy: -546.760045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057260 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -152.650 Base-Backbone interact. energy: 0.552 local terms energy: -142.801262 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.098 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -523.701127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.669101 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.606 local terms energy: -129.231093 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -36.352 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -533.476508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.476508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818869 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -144.507 Base-Backbone interact. energy: 2.001 local terms energy: -147.192742 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -40.816 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -496.601933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.601933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437414 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.594 local terms energy: -130.919388 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.835 (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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -505.638987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.272265 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -136.564 Base-Backbone interact. energy: 1.469 local terms energy: -132.855584 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -500.536453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.536453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633822 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -138.990 Base-Backbone interact. energy: -1.166 local terms energy: -128.107603 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 6.097 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.658232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077282 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -171.135614 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.932 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.059591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398974 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.760986 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.625 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -594.994695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180709 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.002 local terms energy: -157.767067 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.191 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -553.043583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796186 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -144.931 Base-Backbone interact. energy: -1.113 local terms energy: -148.382561 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -541.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.208219 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -153.772 Base-Backbone interact. energy: 2.640 local terms energy: -132.586710 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -39.193 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.226740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.226740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662186 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -142.519 Base-Backbone interact. energy: -1.646 local terms energy: -139.769011 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -515.640370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.640370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919598 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -140.905 Base-Backbone interact. energy: 1.158 local terms energy: -146.543681 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 7.279 (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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -504.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.560959 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.234 local terms energy: -128.891308 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -475.911840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.132957 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -131.121 Base-Backbone interact. energy: -2.353 local terms energy: -121.630389 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -483.783804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.783804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.935638 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -126.532 Base-Backbone interact. energy: 0.180 local terms energy: -119.378128 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -35.642 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.891010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086145 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.006 local terms energy: -160.726958 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.639102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125083 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.123 local terms energy: -163.948472 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.191491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.504159 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.002 local terms energy: -155.848603 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.157 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.808832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203942 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.702 local terms energy: -142.208479 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -39.933 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -565.375749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567751 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -151.293 Base-Backbone interact. energy: 0.350 local terms energy: -143.610816 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -535.975510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.975510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.226010 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.392 local terms energy: -141.728379 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.502 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -519.087238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249097 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.318 local terms energy: -129.067785 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -521.319376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300363 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.565 local terms energy: -131.275962 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -504.159064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.159064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.640650 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -136.057 Base-Backbone interact. energy: 0.580 local terms energy: -133.601400 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -469.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.003124 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -129.514 Base-Backbone interact. energy: 0.870 local terms energy: -117.350837 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473340 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.011 local terms energy: -167.603143 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -611.621797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.621797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.967750 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.123 local terms energy: -159.276327 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -587.605697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804532 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.280 local terms energy: -161.428324 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.432 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -552.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703847 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.293 local terms energy: -148.110778 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -550.686214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.001719 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -149.112 Base-Backbone interact. energy: 3.759 local terms energy: -141.859213 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -538.893062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155274 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -146.598 Base-Backbone interact. energy: 0.392 local terms energy: -131.532581 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -37.933 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.044617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.044617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057490 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -139.272 Base-Backbone interact. energy: 0.370 local terms energy: -144.618520 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.680342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443725 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -130.706 Base-Backbone interact. energy: 1.056 local terms energy: -134.192022 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -513.476352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.476352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342990 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.570 local terms energy: -135.577848 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -461.383849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320259 (E_RNA) where: Base-Base interactions energy: -347.729 where: short stacking energy: -133.442 Base-Backbone interact. energy: 0.454 local terms energy: -120.045989 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.450522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587610 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.011 local terms energy: -156.352779 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -598.843650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022971 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.125 local terms energy: -153.727043 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -52.064 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: 358 Temperature: 1.000000 Total energy: -598.470828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533709 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.274822 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -544.436641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304898 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.284 local terms energy: -142.202494 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -548.950567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031473 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.130 local terms energy: -136.151551 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -41.591 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -525.856635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464235 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.140 local terms energy: -136.509853 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -517.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165873 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.719 local terms energy: -132.697603 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -41.203 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -498.319560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.319560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757275 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -134.729 Base-Backbone interact. energy: 0.978 local terms energy: -120.668868 where: bonds (distance) C4'-P energy: -4.461 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 4.438 (S_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: 358 Temperature: 1.300000 Total energy: -497.953297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602221 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.697 local terms energy: -139.866654 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.649 (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: 358 Temperature: 1.350000 Total energy: -483.410056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474962 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -138.851 Base-Backbone interact. energy: 1.606 local terms energy: -116.457620 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.556760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.861240 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.044 local terms energy: -157.837897 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -604.358083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507617 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.001 local terms energy: -165.498792 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.272941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421967 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.003 local terms energy: -164.552241 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -557.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906436 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.021 local terms energy: -144.546812 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -43.850 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -541.732477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209402 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -149.525 Base-Backbone interact. energy: 3.057 local terms energy: -139.769888 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -39.429 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -533.647743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342811 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.417 local terms energy: -135.063075 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.426 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -536.007316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.007316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978008 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.953 local terms energy: -141.620390 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -500.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591746 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -138.528 Base-Backbone interact. energy: -1.402 local terms energy: -115.698722 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -499.222847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.222847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.019076 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -139.149 Base-Backbone interact. energy: 0.479 local terms energy: -121.822385 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.613 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -491.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687659 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.105 local terms energy: -112.943324 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -37.606 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -610.886871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417639 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.061850 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -602.288512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463869 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.000 local terms energy: -158.084476 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -598.775003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940991 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.000 local terms energy: -154.086363 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.207 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -552.992616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471474 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.749 local terms energy: -147.623248 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -536.395420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470443 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.004 local terms energy: -143.051267 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -552.697859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041835 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.685 local terms energy: -145.987153 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -512.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765135 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -139.042 Base-Backbone interact. energy: 0.991 local terms energy: -124.902751 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.461 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: 360 Temperature: 1.250000 Total energy: -527.968556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861285 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.598 local terms energy: -135.630393 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -497.242390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.242390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.762763 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.680 local terms energy: -122.774397 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -478.605376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.605376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459504 (E_RNA) where: Base-Base interactions energy: -354.504 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.754 local terms energy: -126.201640 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -36.829 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -604.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951297 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.159 local terms energy: -166.694280 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.854702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900597 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.280 local terms energy: -173.147056 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.746491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993609 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.003 local terms energy: -163.003277 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.927 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -555.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.002049 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.337 local terms energy: -144.672994 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -533.318761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205607 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -141.651 Base-Backbone interact. energy: 1.470 local terms energy: -146.999452 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.695 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -543.514794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.514794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319770 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.280 local terms energy: -150.065891 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -528.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321056 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -143.170 Base-Backbone interact. energy: 5.871 local terms energy: -137.355681 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -519.721404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.721404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.443187 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.083 local terms energy: -129.874300 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -37.918 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -515.365408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.365408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.027960 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -133.707 Base-Backbone interact. energy: -1.599 local terms energy: -132.857365 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -40.070 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -470.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110174 (E_RNA) where: Base-Base interactions energy: -345.763 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.237 local terms energy: -127.110382 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.713627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922116 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.000 local terms energy: -165.313847 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.741941 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -173.617934 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.085330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364032 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.000 local terms energy: -159.494266 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.379 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -558.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702868 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -152.147 Base-Backbone interact. energy: 6.215 local terms energy: -151.534839 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -545.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387884 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.531 local terms energy: -148.071094 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -522.189177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.189177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103295 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.458 local terms energy: -139.202661 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -520.631690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221043 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -140.319 Base-Backbone interact. energy: -1.268 local terms energy: -129.003203 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -520.165022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985015 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -145.146 Base-Backbone interact. energy: 0.713 local terms energy: -122.708596 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -498.913819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.178623 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -129.376 Base-Backbone interact. energy: -0.666 local terms energy: -135.198892 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -36.894 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -463.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.175070 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -120.830 Base-Backbone interact. energy: -1.322 local terms energy: -123.296276 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 2.865 (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: 363 Temperature: 0.900000 Total energy: -604.098052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313132 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.000 local terms energy: -167.702760 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.709372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939409 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.001 local terms energy: -167.861350 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -597.142302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362395 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.000 local terms energy: -168.028072 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -551.967115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713406 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.357 local terms energy: -137.087920 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -545.328235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057184 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.109 local terms energy: -141.496307 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -531.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.676939 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.469 local terms energy: -143.292666 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -507.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713103 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -140.700 Base-Backbone interact. energy: 0.088 local terms energy: -141.373524 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -507.920979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.471223 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.188 local terms energy: -130.897516 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -478.595220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.595220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902922 (E_RNA) where: Base-Base interactions energy: -350.882 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.541 local terms energy: -130.502647 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -439.441330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.746809 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -117.583 Base-Backbone interact. energy: 1.111 local terms energy: -124.661008 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 9.305 (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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -605.000909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143184 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -167.813195 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063106 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.278 local terms energy: -155.650029 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -575.839574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006438 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -153.143 Base-Backbone interact. energy: 1.778 local terms energy: -156.150965 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353244 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.017 local terms energy: -162.221794 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.599 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -539.340510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599139 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -149.121 Base-Backbone interact. energy: 0.734 local terms energy: -141.112583 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -546.747156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004884 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.362 local terms energy: -141.097318 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -512.710193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185830 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -139.216 Base-Backbone interact. energy: 1.359 local terms energy: -143.199177 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -37.413 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -492.139232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.139232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678822 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -132.051 Base-Backbone interact. energy: 3.508 local terms energy: -130.451442 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -496.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794520 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -129.877 Base-Backbone interact. energy: -2.510 local terms energy: -129.634064 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 5.918 (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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -420.399179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.399179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.368446 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -113.555 Base-Backbone interact. energy: 0.152 local terms energy: -117.401223 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -599.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898720 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.007 local terms energy: -154.212872 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -585.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852033 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -156.019 Base-Backbone interact. energy: 0.132 local terms energy: -154.743651 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -42.645 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.646250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834410 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.003 local terms energy: -158.923950 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -591.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034525 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.000 local terms energy: -158.596393 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -545.965479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247910 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -149.800 Base-Backbone interact. energy: 1.334 local terms energy: -139.163666 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -532.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101538 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -141.665 Base-Backbone interact. energy: -1.631 local terms energy: -140.508834 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -523.143398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490245 (E_RNA) where: Base-Base interactions energy: -391.616 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.695 local terms energy: -131.179568 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -512.510294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.573415 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.480 local terms energy: -128.590685 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.912 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -479.683146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.464862 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -126.734 Base-Backbone interact. energy: -1.161 local terms energy: -129.947221 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -419.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.939145 (E_RNA) where: Base-Base interactions energy: -305.025 where: short stacking energy: -110.994 Base-Backbone interact. energy: -1.115 local terms energy: -117.799722 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -29.726 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: 366 Temperature: 0.900000 Total energy: -598.174934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560862 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.145 local terms energy: -165.405295 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -568.834387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081857 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.693 local terms energy: -150.123430 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -38.754 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -589.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136572 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.212 local terms energy: -158.270107 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.392704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478466 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -153.245195 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.957 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -546.867377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729374 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.101 local terms energy: -146.445889 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.129 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -560.448831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.629988 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -155.560 Base-Backbone interact. energy: 5.726 local terms energy: -146.873328 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -521.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009877 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.884 local terms energy: -129.119564 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -503.700187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028516 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.707 local terms energy: -127.903733 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -473.774063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529174 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.073 local terms energy: -133.602503 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -457.235655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.235655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.478189 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -123.975 Base-Backbone interact. energy: 1.076 local terms energy: -129.198456 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -593.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813460 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.088 local terms energy: -158.937101 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -576.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373179 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -154.956 Base-Backbone interact. energy: -1.068 local terms energy: -151.393886 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -583.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260995 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.419 local terms energy: -153.943519 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -591.866424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258690 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.000 local terms energy: -163.807075 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -555.292554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795564 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.725 local terms energy: -147.433214 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -555.046611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054447 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.543 local terms energy: -148.542117 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -532.798928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.798928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122012 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -146.092 Base-Backbone interact. energy: 0.399 local terms energy: -136.640872 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -529.485118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357521 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -143.853 Base-Backbone interact. energy: 0.703 local terms energy: -142.774216 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -494.972491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955150 (E_RNA) where: Base-Base interactions energy: -362.384 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.624 local terms energy: -133.946672 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -474.300090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.384293 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -134.675 Base-Backbone interact. energy: 1.712 local terms energy: -114.843315 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.880530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162502 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.006 local terms energy: -162.648341 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -579.250904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928404 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.531 local terms energy: -159.667297 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.800191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994244 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.280 local terms energy: -151.956311 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.155 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: 368 Temperature: 1.050000 Total energy: -587.279867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707469 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -154.668359 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -564.555114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110584 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -150.623 Base-Backbone interact. energy: -1.212 local terms energy: -157.220714 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.692 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -526.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010892 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.176 local terms energy: -136.887515 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -36.201 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -542.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045658 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.493 local terms energy: -132.255276 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -535.265172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974095 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -149.366 Base-Backbone interact. energy: 4.687 local terms energy: -135.916592 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -41.922 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -477.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237924 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.878 local terms energy: -124.955455 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -482.762319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.084585 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.225 local terms energy: -114.327030 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -597.725236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859081 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.004 local terms energy: -156.980458 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -595.726503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930649 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.004 local terms energy: -162.134101 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -574.771326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.348453 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -151.118 Base-Backbone interact. energy: 5.663 local terms energy: -160.910116 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -41.683 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -583.195115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607621 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.000 local terms energy: -153.081716 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -550.880817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325914 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -143.260 Base-Backbone interact. energy: 0.914 local terms energy: -146.714746 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -545.549238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815053 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.831 local terms energy: -135.561244 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -545.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337792 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -148.111 Base-Backbone interact. energy: 0.868 local terms energy: -140.474369 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -522.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331480 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -145.468 Base-Backbone interact. energy: 1.168 local terms energy: -133.774406 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -473.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333744 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.683 local terms energy: -116.206731 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 4.741 (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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -482.348160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.348160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.215613 (E_RNA) where: Base-Base interactions energy: -356.859 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.209 local terms energy: -126.681340 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.189957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.338632 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.000 local terms energy: -169.578309 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -598.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486674 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.027 local terms energy: -167.182688 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -559.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641707 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -152.000 Base-Backbone interact. energy: -2.615 local terms energy: -152.152336 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -41.748 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.507383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739382 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -161.422 Base-Backbone interact. energy: 0.797 local terms energy: -161.565737 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -552.025216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564490 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.841 local terms energy: -142.452979 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -535.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731313 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -143.981 Base-Backbone interact. energy: 1.603 local terms energy: -140.687019 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -537.960535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122998 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.866 local terms energy: -141.027501 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.553 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -529.514948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376509 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -150.394 Base-Backbone interact. energy: 1.482 local terms energy: -139.940738 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -495.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097233 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.137 local terms energy: -126.237881 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -482.491574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.491574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625621 (E_RNA) where: Base-Base interactions energy: -354.394 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.953 local terms energy: -130.277760 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884052 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -160.420409 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.464 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -574.770370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515612 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.919 local terms energy: -151.559563 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -590.842395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923630 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.018 local terms energy: -159.366215 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.164 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -583.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508411 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.624588 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -557.521823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469181 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -146.540 Base-Backbone interact. energy: -1.049 local terms energy: -147.825267 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -535.505980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161150 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -144.747 Base-Backbone interact. energy: -1.574 local terms energy: -150.314520 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -530.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507365 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -141.412 Base-Backbone interact. energy: -1.080 local terms energy: -141.220969 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -522.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934731 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.639 local terms energy: -140.318954 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -481.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.258119 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.646 local terms energy: -123.707180 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -33.446 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -476.329106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.097900 (E_RNA) where: Base-Base interactions energy: -358.728 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.031 local terms energy: -121.338158 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.005568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480114 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -165.914586 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -571.337525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.337525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588968 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.373 local terms energy: -157.304540 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.578 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.276875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438417 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.600 local terms energy: -152.872104 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -582.924967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108094 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.321 local terms energy: -155.071250 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -553.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146345 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -151.558 Base-Backbone interact. energy: -1.071 local terms energy: -143.978114 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -537.628179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.909418 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.453 local terms energy: -138.917609 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -533.648053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133313 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -137.429 Base-Backbone interact. energy: 2.074 local terms energy: -144.672600 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -517.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937108 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.753 local terms energy: -120.560713 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -478.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.764642 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.467 local terms energy: -123.834615 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -35.534 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -478.818256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090839 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.301 local terms energy: -135.000667 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.787412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028158 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.003 local terms energy: -158.459231 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -596.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140366 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.004 local terms energy: -158.958538 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -562.221700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914553 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -157.439 Base-Backbone interact. energy: 0.055 local terms energy: -139.754548 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.956 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.538722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748442 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.787205 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -548.361597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.361597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960405 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -149.579 Base-Backbone interact. energy: 4.532 local terms energy: -146.134963 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -527.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846613 (E_RNA) where: Base-Base interactions energy: -385.286 where: short stacking energy: -140.184 Base-Backbone interact. energy: 0.467 local terms energy: -143.027362 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -534.205403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.205403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234683 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.717 local terms energy: -139.014482 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 3.029 (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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -515.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207974 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -140.678 Base-Backbone interact. energy: 1.064 local terms energy: -134.996015 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -475.359972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.359972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.191206 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -134.509 Base-Backbone interact. energy: 3.712 local terms energy: -113.309948 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.716 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: 373 Temperature: 1.350000 Total energy: -477.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.111373 (E_RNA) where: Base-Base interactions energy: -355.082 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.234 local terms energy: -123.794992 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -34.819 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -597.059131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244867 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.025 local terms energy: -161.288823 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.669595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046831 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.000 local terms energy: -160.967493 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.305 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -591.609759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348858 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -164.233304 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -551.119903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713520 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.883 local terms energy: -147.817105 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -40.735 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -545.430810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692340 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -147.163 Base-Backbone interact. energy: -2.123 local terms energy: -137.026926 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -524.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851195 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -142.730 Base-Backbone interact. energy: 1.634 local terms energy: -142.755941 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -524.355978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527013 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.674 local terms energy: -124.906171 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -517.226542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.912749 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.078 local terms energy: -138.343835 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -507.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725956 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.242 local terms energy: -141.706666 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -482.864968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.880549 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.176 local terms energy: -116.132173 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -33.333 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -600.002245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156473 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.045 local terms energy: -162.579984 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.877936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221347 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.595970 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.309476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694267 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.000 local terms energy: -172.808252 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.694 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -552.319606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175168 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.428 local terms energy: -148.395083 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -545.888650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111526 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -144.458 Base-Backbone interact. energy: -1.268 local terms energy: -135.177088 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -528.992046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696140 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -153.298 Base-Backbone interact. energy: -1.264 local terms energy: -126.709469 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -545.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322334 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.526 local terms energy: -130.964655 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -517.115062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324773 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.953 local terms energy: -137.106563 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -516.730137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994094 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -141.702 Base-Backbone interact. energy: 0.173 local terms energy: -120.354204 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -461.146321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.146321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.079558 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -124.691 Base-Backbone interact. energy: 0.076 local terms energy: -119.473253 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099846 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.575 local terms energy: -160.853314 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.071 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: 376 Temperature: 0.950000 Total energy: -588.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633358 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.104 local terms energy: -147.100967 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.924241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985330 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.197 local terms energy: -168.346971 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -556.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183219 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -155.255 Base-Backbone interact. energy: 1.597 local terms energy: -142.140539 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -539.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836647 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -143.258 Base-Backbone interact. energy: 0.863 local terms energy: -150.295004 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -534.892695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390934 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.216 local terms energy: -141.281868 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.095 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -540.019099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309398 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.794 local terms energy: -126.187902 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.399 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -491.510126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.984547 (E_RNA) where: Base-Base interactions energy: -359.520 where: short stacking energy: -138.756 Base-Backbone interact. energy: 0.213 local terms energy: -136.677500 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -465.330330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631036 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.269 local terms energy: -126.270674 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -508.346812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514920 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -132.069 Base-Backbone interact. energy: 1.501 local terms energy: -136.296198 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -600.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293945 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.042 local terms energy: -160.686894 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.060 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.004487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433795 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.241 local terms energy: -165.766620 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -582.995068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165188 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.005 local terms energy: -160.111359 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.831 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: 377 Temperature: 1.050000 Total energy: -543.312910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831727 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -147.851 Base-Backbone interact. energy: -1.172 local terms energy: -133.481783 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 5.519 (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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -551.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438042 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.256 local terms energy: -137.797010 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -42.117 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -543.573798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.573798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132498 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -141.544 Base-Backbone interact. energy: 1.057 local terms energy: -147.576670 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -536.899031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799287 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -141.862 Base-Backbone interact. energy: 1.019 local terms energy: -142.593643 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -505.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384023 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -127.667 Base-Backbone interact. energy: 1.057 local terms energy: -134.866916 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.773068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029651 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -129.012 Base-Backbone interact. energy: -0.023 local terms energy: -135.061577 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -33.190 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -510.300973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832796 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -141.720 Base-Backbone interact. energy: -1.712 local terms energy: -123.215890 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -605.653367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027803 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -165.572363 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -593.937153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111235 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.160 local terms energy: -168.744710 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.856 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -556.473366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318291 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -151.154 Base-Backbone interact. energy: -1.729 local terms energy: -139.902568 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -578.425907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535179 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.047 local terms energy: -150.079383 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -50.080 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -538.541362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168041 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -139.212 Base-Backbone interact. energy: 0.402 local terms energy: -140.230614 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -522.076111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.076111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195893 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.935 local terms energy: -141.338684 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -514.247841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.876628 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -131.029 Base-Backbone interact. energy: 0.687 local terms energy: -137.785048 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.992 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -516.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.283991 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -140.665 Base-Backbone interact. energy: 0.222 local terms energy: -130.104850 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -491.903500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.903500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.518822 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -139.908 Base-Backbone interact. energy: 0.177 local terms energy: -125.771836 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -489.952986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.952986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.354512 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.867 local terms energy: -119.421145 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -36.325 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.742960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146060 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.044 local terms energy: -170.479348 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.680268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693085 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.127 local terms energy: -165.002021 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -562.603463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862864 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -152.088 Base-Backbone interact. energy: -1.135 local terms energy: -148.947712 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -578.098334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395830 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.004 local terms energy: -152.847424 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -543.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562980 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.719 local terms energy: -133.037938 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -40.246 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -540.465974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719603 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -145.325 Base-Backbone interact. energy: -2.338 local terms energy: -143.216785 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.956 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -498.729982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.614844 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -132.050 Base-Backbone interact. energy: -0.559 local terms energy: -132.697063 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -533.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660068 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -148.404 Base-Backbone interact. energy: 0.466 local terms energy: -130.095671 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -38.964 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -476.464524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.315266 (E_RNA) where: Base-Base interactions energy: -341.818 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.453 local terms energy: -139.044253 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -482.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.874356 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.540 local terms energy: -127.037470 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.349239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492393 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.631 local terms energy: -163.984883 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.998 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -610.204204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442259 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.042 local terms energy: -167.449068 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -577.804153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231734 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.004 local terms energy: -156.330220 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.881 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -558.483753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014036 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.571 local terms energy: -155.417245 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -544.167425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.934569 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -152.981 Base-Backbone interact. energy: 2.073 local terms energy: -132.562352 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -545.717731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363873 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -153.082 Base-Backbone interact. energy: 0.233 local terms energy: -135.890113 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -528.283525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761945 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.066 local terms energy: -135.963787 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.308 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -528.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532190 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.285 local terms energy: -131.748069 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -36.901 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -488.255762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.255762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440096 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -133.249 Base-Backbone interact. energy: 1.736 local terms energy: -121.439251 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.308 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -493.222475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.356469 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -137.982 Base-Backbone interact. energy: 0.046 local terms energy: -122.519101 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -39.483 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.025962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195308 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.165 local terms energy: -162.216522 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -609.016137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.154285 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -170.893666 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.891237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079946 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.667825 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -566.813767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093648 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.384 local terms energy: -140.728959 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -538.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731326 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.701 local terms energy: -141.438364 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -541.304304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560273 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -149.640 Base-Backbone interact. energy: 1.967 local terms energy: -135.932586 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -37.906 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -527.940347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477189 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.044 local terms energy: -137.778717 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -496.151705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.151705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.137733 (E_RNA) where: Base-Base interactions energy: -372.210 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.085 local terms energy: -124.843194 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -39.105 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -485.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401589 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.726 local terms energy: -120.364633 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -495.593646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.593646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.907367 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.810 local terms energy: -122.691571 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.008784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.008784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336648 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.016 local terms energy: -167.615720 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -606.137898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231459 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.043 local terms energy: -159.355058 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.740 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: 382 Temperature: 1.000000 Total energy: -596.783792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181517 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.170 local terms energy: -170.518886 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -558.926547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094048 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.556 local terms energy: -140.202697 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -544.366190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949737 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -141.217 Base-Backbone interact. energy: -1.318 local terms energy: -143.581176 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.236 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -542.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542207 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -147.895 Base-Backbone interact. energy: 1.244 local terms energy: -141.236790 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -531.773927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376628 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.796 local terms energy: -141.816629 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -37.554 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: 382 Temperature: 1.250000 Total energy: -490.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739597 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -128.691 Base-Backbone interact. energy: 0.691 local terms energy: -139.263920 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -35.094 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -493.435597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293251 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -132.608 Base-Backbone interact. energy: 0.707 local terms energy: -119.258981 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -472.169902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578307 (E_RNA) where: Base-Base interactions energy: -350.475 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.129 local terms energy: -122.974159 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -34.362 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -612.832894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.936965 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.875 local terms energy: -170.152796 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -602.831104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069407 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.003 local terms energy: -158.049708 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -597.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092316 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.001 local terms energy: -168.151452 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -556.910230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732675 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.392 local terms energy: -150.952503 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -41.089 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -546.884172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096006 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -148.936 Base-Backbone interact. energy: 0.687 local terms energy: -145.296210 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.765488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.765488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682494 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -146.035 Base-Backbone interact. energy: 0.632 local terms energy: -130.411413 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.158 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -535.007891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801138 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.585 local terms energy: -143.970090 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -515.743125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895586 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -136.150 Base-Backbone interact. energy: -2.303 local terms energy: -121.117883 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -36.551 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -498.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.683627 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.339 local terms energy: -127.682736 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.350 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -475.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.522885 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -132.360 Base-Backbone interact. energy: -2.184 local terms energy: -126.714230 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597239 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.000 local terms energy: -161.609272 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -604.057082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148456 (E_RNA) where: Base-Base interactions energy: -447.724 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.423079 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -596.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144564 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.579 local terms energy: -161.427908 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -560.993252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525609 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -150.487 Base-Backbone interact. energy: -1.615 local terms energy: -151.816040 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.591 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -554.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953427 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -156.349 Base-Backbone interact. energy: 0.312 local terms energy: -138.409388 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -544.839808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.839808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246815 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.127 local terms energy: -140.909828 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -506.039096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384601 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -135.531 Base-Backbone interact. energy: 0.645 local terms energy: -130.719644 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -512.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813684 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.394 local terms energy: -141.930676 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.415462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285179 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.173 local terms energy: -127.312339 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -474.927514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838443 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.610 local terms energy: -93.916879 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.552863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.680108 (E_RNA) where: Base-Base interactions energy: -445.958 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -167.115441 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -594.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509405 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.000 local terms energy: -161.444749 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -591.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964382 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.003 local terms energy: -153.214456 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -567.915097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.915097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909067 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -151.480 Base-Backbone interact. energy: -1.458 local terms energy: -152.640504 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -41.299 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -547.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628098 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -143.815 Base-Backbone interact. energy: 1.167 local terms energy: -149.215642 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -531.432404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080034 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -145.077 Base-Backbone interact. energy: 1.908 local terms energy: -125.633196 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -520.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410348 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -138.366 Base-Backbone interact. energy: -1.324 local terms energy: -131.351647 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -512.148828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822166 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.962 local terms energy: -123.523047 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -38.556 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -482.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334592 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.967 local terms energy: -124.887082 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 3.639 (S_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: 385 Temperature: 1.350000 Total energy: -471.266788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.266788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.565601 (E_RNA) where: Base-Base interactions energy: -350.095 where: short stacking energy: -132.619 Base-Backbone interact. energy: -1.116 local terms energy: -122.354041 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.542361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668682 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.000 local terms energy: -165.499011 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.311111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436969 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.450044 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.903 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012605 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.000 local terms energy: -155.755043 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -560.243333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468679 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -143.721 Base-Backbone interact. energy: 1.490 local terms energy: -152.772635 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -549.673124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.673124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480283 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -143.614 Base-Backbone interact. energy: -1.555 local terms energy: -136.889152 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -549.113885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.113885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784339 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -154.495 Base-Backbone interact. energy: 1.865 local terms energy: -142.602840 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -542.325853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757532 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -143.152 Base-Backbone interact. energy: -1.022 local terms energy: -138.018475 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -38.246 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -504.852631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749314 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -143.262 Base-Backbone interact. energy: 0.012 local terms energy: -117.320318 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -491.702676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820007 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.527 local terms energy: -123.080056 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -510.295213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575391 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -139.777 Base-Backbone interact. energy: 0.140 local terms energy: -121.016497 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.857934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013352 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.002 local terms energy: -166.651265 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.565 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.526055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664435 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.280 local terms energy: -161.335610 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952736 (E_RNA) where: Base-Base interactions energy: -445.720 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.231797 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -555.633702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967042 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -147.435 Base-Backbone interact. energy: -2.375 local terms energy: -144.723057 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -540.343495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872600 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -146.137 Base-Backbone interact. energy: -1.451 local terms energy: -140.079949 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -541.268869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231185 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.566 local terms energy: -153.003461 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -505.666113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808507 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -131.784 Base-Backbone interact. energy: 0.518 local terms energy: -136.081437 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -520.362212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.841761 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.940 local terms energy: -126.574734 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.225821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.225821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596077 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -136.503 Base-Backbone interact. energy: 0.718 local terms energy: -126.615768 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.370 (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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -493.230674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529213 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -139.427 Base-Backbone interact. energy: 2.394 local terms energy: -134.857544 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.636418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002470 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.007 local terms energy: -166.485723 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.180506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282880 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.817119 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -594.920210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073117 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.826 local terms energy: -150.701397 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -558.369687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861961 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.045 local terms energy: -155.460333 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -538.347125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.347125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431146 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.932 local terms energy: -132.129793 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -37.707 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -531.319136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.853463 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.356 local terms energy: -147.118857 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -531.906005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.923071 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.306 local terms energy: -146.746769 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -509.240266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741137 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -135.340 Base-Backbone interact. energy: -1.442 local terms energy: -128.896988 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -489.253185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.859869 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -136.173 Base-Backbone interact. energy: 1.002 local terms energy: -134.745821 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -490.421235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527351 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -139.148 Base-Backbone interact. energy: 3.362 local terms energy: -117.876491 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -599.597851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976502 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -169.218681 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -597.379824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698624 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.043 local terms energy: -155.682951 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226846 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.415 local terms energy: -165.747376 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.326226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.326226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549438 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -151.676 Base-Backbone interact. energy: 3.948 local terms energy: -136.407318 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -546.511455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053518 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.801 local terms energy: -143.648025 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -535.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282654 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -152.887 Base-Backbone interact. energy: 0.822 local terms energy: -138.258301 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -527.492241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480773 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.536 local terms energy: -129.790325 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.902 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -508.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217495 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.172 local terms energy: -128.275129 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -509.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822583 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.487 local terms energy: -132.354503 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -482.911344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.928564 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -134.943 Base-Backbone interact. energy: 0.293 local terms energy: -123.922806 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.379676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654754 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.122 local terms energy: -165.579961 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -600.728252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015960 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.576 local terms energy: -167.769092 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.941 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -587.986206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303973 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.239 local terms energy: -163.661158 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.757 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: 390 Temperature: 1.050000 Total energy: -550.725049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974344 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -148.759 Base-Backbone interact. energy: 0.070 local terms energy: -132.401082 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -42.666 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -553.488805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796406 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -150.340 Base-Backbone interact. energy: 1.156 local terms energy: -147.426353 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -546.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220560 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -148.358 Base-Backbone interact. energy: 0.642 local terms energy: -131.872670 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -524.481361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.481361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668645 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.835 local terms energy: -146.870489 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.187 (S_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: 390 Temperature: 1.250000 Total energy: -492.404161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227784 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.286 local terms energy: -136.272474 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -493.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.757110 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.471 local terms energy: -122.090910 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -492.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960944 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -136.600 Base-Backbone interact. energy: 1.140 local terms energy: -125.368959 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.637793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848423 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.360 local terms energy: -160.393251 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -596.079128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391074 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.957742 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -586.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827986 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.002 local terms energy: -143.461274 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603800 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.746 local terms energy: -135.800590 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.921 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -547.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.162735 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -150.444 Base-Backbone interact. energy: 0.507 local terms energy: -147.159305 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 2.038 (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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -536.757455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109748 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.337 local terms energy: -143.003094 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -521.864355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665631 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -136.712 Base-Backbone interact. energy: -1.158 local terms energy: -139.908191 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -502.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.793770 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -131.719 Base-Backbone interact. energy: 2.415 local terms energy: -125.680920 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.716 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -493.047673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.047673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782647 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -136.644 Base-Backbone interact. energy: 0.166 local terms energy: -122.795580 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -483.180019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.051114 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.458 local terms energy: -123.119526 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.533863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.533863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952034 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.020 local terms energy: -168.213500 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -598.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.509892 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.199 local terms energy: -165.322179 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -572.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697505 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.676 local terms energy: -146.498197 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.192 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.419483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873087 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.753565 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -555.435193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237224 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -154.636 Base-Backbone interact. energy: 2.238 local terms energy: -151.333701 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -541.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880266 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.841 local terms energy: -138.777156 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -41.754 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -527.739779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159834 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.115 local terms energy: -133.158572 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -495.992498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994566 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.236 local terms energy: -133.843963 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 6.002 (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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -499.734407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.401954 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -133.503 Base-Backbone interact. energy: 2.116 local terms energy: -125.448315 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -505.687315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.403688 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -131.575 Base-Backbone interact. energy: 0.356 local terms energy: -129.566248 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.853994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258454 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.009 local terms energy: -171.513121 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.026860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223744 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.978673 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -563.600733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162025 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -148.240 Base-Backbone interact. energy: 2.739 local terms energy: -150.339545 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -558.266251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646554 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -150.948 Base-Backbone interact. energy: 0.782 local terms energy: -141.855955 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.437705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696036 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.043 local terms energy: -154.852628 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.967 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -532.971399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.971399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.088984 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.968 local terms energy: -135.312786 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -544.456937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167728 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.611 local terms energy: -145.694119 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -39.818 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -502.847419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.847419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744929 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -133.015 Base-Backbone interact. energy: -1.208 local terms energy: -134.486215 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -496.216229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.216229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577885 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -135.888 Base-Backbone interact. energy: -1.136 local terms energy: -115.507989 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -35.852 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -488.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498378 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -134.874 Base-Backbone interact. energy: 1.341 local terms energy: -119.265396 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.721218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.905609 (E_RNA) where: Base-Base interactions energy: -452.652 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.006 local terms energy: -161.247829 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.886006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054196 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.003 local terms energy: -169.208903 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -50.443 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -566.828137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768359 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.759 local terms energy: -148.545240 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -40.656 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -558.025190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319436 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -148.435 Base-Backbone interact. energy: 3.617 local terms energy: -154.994659 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -40.795 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -577.909903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103769 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.001 local terms energy: -144.838332 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -537.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636832 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -148.428 Base-Backbone interact. energy: 7.553 local terms energy: -135.269216 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -541.015011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392718 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -140.121 Base-Backbone interact. energy: 0.863 local terms energy: -145.713988 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -516.897549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187167 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.379 local terms energy: -139.545226 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -483.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495986 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -137.907 Base-Backbone interact. energy: 3.742 local terms energy: -128.672226 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.052882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.494699 (E_RNA) where: Base-Base interactions energy: -361.235 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.768 local terms energy: -118.491892 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.959711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.959711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163746 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.289 local terms energy: -160.382517 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.840892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328568 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.376844 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -564.443859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968100 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.539 local terms energy: -141.308573 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -40.923 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.231965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707500 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.006 local terms energy: -160.250707 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -560.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118631 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.327 local terms energy: -148.292476 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -544.109446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516091 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -151.330 Base-Backbone interact. energy: 0.426 local terms energy: -135.245831 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -531.769321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577219 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -139.055 Base-Backbone interact. energy: 1.909 local terms energy: -146.403794 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -511.434770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242439 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -143.445 Base-Backbone interact. energy: 0.845 local terms energy: -135.325024 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -488.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.583414 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -131.648 Base-Backbone interact. energy: -1.055 local terms energy: -112.421288 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -468.373445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395699 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -128.299 Base-Backbone interact. energy: 0.004 local terms energy: -120.855915 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.841980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.841980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116476 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.001 local terms energy: -169.494518 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.300757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568095 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.239 local terms energy: -161.299346 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -595.127559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323025 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.018 local terms energy: -165.015689 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -558.862502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017007 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -150.999 Base-Backbone interact. energy: 1.005 local terms energy: -145.735931 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -543.736081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316983 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -139.588 Base-Backbone interact. energy: 0.280 local terms energy: -141.673442 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -537.380113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679138 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -148.213 Base-Backbone interact. energy: 1.149 local terms energy: -137.907733 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -40.454 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -533.942914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614864 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.004 local terms energy: -145.635584 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -519.287058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926414 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -142.180 Base-Backbone interact. energy: 0.925 local terms energy: -137.461462 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -485.491265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.491265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524262 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.488 local terms energy: -131.832016 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -477.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404772 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.856 local terms energy: -126.106752 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -601.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828349 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.396 local terms energy: -172.485057 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -606.523599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961397 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.000 local terms energy: -168.675796 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -594.068083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248581 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.000 local terms energy: -158.193102 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.657 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -562.814459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106661 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -156.274 Base-Backbone interact. energy: 1.875 local terms energy: -143.260753 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -38.548 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: 397 Temperature: 1.100000 Total energy: -556.992591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.992591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401123 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.948 local terms energy: -141.683063 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -540.793420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406013 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -142.734 Base-Backbone interact. energy: 3.505 local terms energy: -134.954132 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -514.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851628 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -140.820 Base-Backbone interact. energy: -1.913 local terms energy: -120.000188 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -499.823409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875135 (E_RNA) where: Base-Base interactions energy: -366.911 where: short stacking energy: -133.681 Base-Backbone interact. energy: 0.630 local terms energy: -136.140051 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -516.810818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147127 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -149.500 Base-Backbone interact. energy: -1.162 local terms energy: -128.566464 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -476.838764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.838764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.703722 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -123.486 Base-Backbone interact. energy: 0.395 local terms energy: -136.657535 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 6.865 (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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -603.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857747 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.004 local terms energy: -173.552340 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -597.521462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807282 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.005 local terms energy: -164.160446 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.149791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392442 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -165.633680 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.675 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -568.240184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507793 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.488 local terms energy: -146.153852 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -548.236441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.772339 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.751 local terms energy: -142.080028 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -40.123 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -520.573509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.573509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209789 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.161 local terms energy: -136.675928 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -516.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.438843 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.646 local terms energy: -132.181336 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.930 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -499.934670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644744 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.234 local terms energy: -131.448822 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -500.493715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299140 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.529 local terms energy: -136.158434 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -482.034367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.034367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741574 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.420 local terms energy: -115.351924 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.662241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785868 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.006 local terms energy: -165.639083 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.767216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034965 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.453791 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.443 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: 399 Temperature: 1.000000 Total energy: -591.068006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232487 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.696 local terms energy: -166.823007 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -555.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274424 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -155.390 Base-Backbone interact. energy: 0.888 local terms energy: -143.749949 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -41.578 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: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -554.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732680 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -150.103 Base-Backbone interact. energy: 5.184 local terms energy: -143.125361 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -533.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138242 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -146.488 Base-Backbone interact. energy: -3.283 local terms energy: -132.965105 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -520.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.996627 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -149.523 Base-Backbone interact. energy: 3.185 local terms energy: -132.241270 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -513.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.362975 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.886 local terms energy: -126.684227 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -502.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015881 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -141.987 Base-Backbone interact. energy: 1.193 local terms energy: -129.005665 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -38.997 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.152356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.630912 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.806 local terms energy: -119.743189 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -36.656 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.390366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488538 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.043 local terms energy: -168.176986 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.374206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597776 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -172.128982 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -599.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284458 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.761142 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.766 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: 400 Temperature: 1.050000 Total energy: -557.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220275 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.883 local terms energy: -153.547461 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -527.842573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069531 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -145.303 Base-Backbone interact. energy: -1.173 local terms energy: -138.449407 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -36.099 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -531.317804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329343 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -143.912 Base-Backbone interact. energy: 2.615 local terms energy: -134.466854 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -39.730 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -520.335003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239132 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.152 local terms energy: -145.521731 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -503.831562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753798 (E_RNA) where: Base-Base interactions energy: -368.252 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.090 local terms energy: -137.591723 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -493.975738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251941 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -136.246 Base-Backbone interact. energy: 0.302 local terms energy: -122.547827 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -497.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.463333 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.550 local terms energy: -125.608901 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 4.345 (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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -619.116629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264452 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -168.003088 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -50.485 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: 401 Temperature: 0.950000 Total energy: -602.716538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736718 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.045 local terms energy: -166.886342 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -590.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338448 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.615971 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.219 (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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -553.507375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161572 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.923 local terms energy: -153.771308 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -559.043315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269193 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.577 local terms energy: -156.407562 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -526.298710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.298710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446779 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.118 local terms energy: -149.728134 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 2.148 (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: 401 Temperature: 1.200000 Total energy: -539.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159699 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -140.612 Base-Backbone interact. energy: 1.054 local terms energy: -150.518183 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -39.929 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -512.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286810 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.038 local terms energy: -129.611241 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -501.230759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.445933 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -139.773 Base-Backbone interact. energy: -1.023 local terms energy: -117.470424 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -503.595000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234342 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.024 local terms energy: -119.748838 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.080809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448114 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -160.800660 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.590 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.157362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709028 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.239 local terms energy: -169.584556 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -597.721715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562456 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -167.070797 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.093 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -557.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231720 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -148.339 Base-Backbone interact. energy: 0.223 local terms energy: -145.929857 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -534.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976793 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -145.460 Base-Backbone interact. energy: 0.985 local terms energy: -139.460236 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -546.630918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.226880 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -146.416 Base-Backbone interact. energy: 0.719 local terms energy: -141.263201 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.778 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -523.365957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368837 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.117 local terms energy: -128.745148 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 4.003 (S_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: 402 Temperature: 1.250000 Total energy: -505.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313804 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.413 local terms energy: -134.121646 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -506.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540412 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.479 local terms energy: -133.146104 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -41.712 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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -498.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916290 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -135.085 Base-Backbone interact. energy: 1.353 local terms energy: -120.062203 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -39.830 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -608.369295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651095 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.042 local terms energy: -165.569480 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.215354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515272 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.002 local terms energy: -161.862462 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.724183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153129 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.003 local terms energy: -153.233218 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -552.850512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830289 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -152.897 Base-Backbone interact. energy: 2.073 local terms energy: -152.037649 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -543.325099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981130 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -149.750 Base-Backbone interact. energy: 2.203 local terms energy: -136.178620 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -531.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694210 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -149.108 Base-Backbone interact. energy: 3.357 local terms energy: -136.731796 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -544.035995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.405292 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.851 local terms energy: -136.210605 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.199 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -505.131675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.131675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.329758 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -142.634 Base-Backbone interact. energy: -1.267 local terms energy: -123.361221 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -505.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405790 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.386 local terms energy: -126.526863 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -37.083 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.818253 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -135.339 Base-Backbone interact. energy: 0.800 local terms energy: -128.512423 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -36.780 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.351829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752066 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.173 local terms energy: -169.070962 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529819 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.156 local terms energy: -157.774897 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.172 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.127020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614299 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.004 local terms energy: -159.111833 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.452 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -551.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501487 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.411 local terms energy: -141.551856 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -543.553069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.553069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.168930 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -146.920 Base-Backbone interact. energy: 1.169 local terms energy: -154.201533 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -42.030 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -538.372109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268872 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.175 local terms energy: -136.417029 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -40.547 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -524.307162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.258022 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.082 local terms energy: -128.751784 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -518.243886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.243886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.379877 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -148.405 Base-Backbone interact. energy: 4.274 local terms energy: -138.666579 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -501.633220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719021 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -139.000 Base-Backbone interact. energy: 0.400 local terms energy: -128.396926 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.690 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -493.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006456 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -135.196 Base-Backbone interact. energy: 6.580 local terms energy: -130.894945 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.664524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783937 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.000 local terms energy: -163.881681 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.361742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558459 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.796203 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.002573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037605 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.482543 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -543.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035026 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -145.588 Base-Backbone interact. energy: 1.665 local terms energy: -144.813137 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -549.168272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.047218 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -148.870 Base-Backbone interact. energy: 0.590 local terms energy: -143.720262 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.651 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -537.408620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258800 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.201 local terms energy: -130.778732 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -517.299531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696143 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -151.421 Base-Backbone interact. energy: 1.311 local terms energy: -135.047063 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -517.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313815 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -139.098 Base-Backbone interact. energy: 0.629 local terms energy: -134.528397 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -480.015023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475732 (E_RNA) where: Base-Base interactions energy: -355.397 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.533 local terms energy: -128.970888 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -511.135015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.592513 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.421 local terms energy: -130.741509 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.357954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.357954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.441014 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.000 local terms energy: -171.739371 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -608.464458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765140 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.041 local terms energy: -167.406861 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.072210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402006 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.006 local terms energy: -164.292039 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.294 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -548.488216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995203 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -151.902 Base-Backbone interact. energy: -1.518 local terms energy: -141.010590 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -543.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.407779 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -144.340 Base-Backbone interact. energy: -2.089 local terms energy: -139.413641 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -542.879081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808115 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -149.450 Base-Backbone interact. energy: 1.103 local terms energy: -139.663306 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -518.871332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520008 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.971 local terms energy: -133.086098 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -518.455372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.455372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.859935 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -138.892 Base-Backbone interact. energy: 0.289 local terms energy: -131.136248 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.401 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -487.208816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.208816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835395 (E_RNA) where: Base-Base interactions energy: -358.008 where: short stacking energy: -127.910 Base-Backbone interact. energy: 6.679 local terms energy: -136.506479 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.186 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -502.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800483 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.091 local terms energy: -136.802132 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132062 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.002 local terms energy: -165.587967 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.232824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459453 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.297 local terms energy: -161.754246 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.443 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.616526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819895 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.005 local terms energy: -161.229323 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -556.017548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809095 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.380 local terms energy: -144.922619 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.626 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -546.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645002 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.946 local terms energy: -151.268016 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -39.618 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -546.633697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040955 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.388 local terms energy: -145.717056 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -521.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369933 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -140.622 Base-Backbone interact. energy: 3.177 local terms energy: -131.964160 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.195 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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -509.328261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.328261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084590 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -138.093 Base-Backbone interact. energy: 3.889 local terms energy: -132.992791 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -500.166217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.166217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340594 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.704 local terms energy: -135.528730 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -39.454 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -482.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.207591 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -135.407 Base-Backbone interact. energy: 1.246 local terms energy: -122.768913 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 3.430 (S_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: 408 Temperature: 0.900000 Total energy: -611.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317955 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.000 local terms energy: -163.706047 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.384565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670205 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.381090 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -564.577086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894961 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.903 local terms energy: -154.163031 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.318 (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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -577.778010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950139 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.003 local terms energy: -151.568922 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -548.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165481 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.828 local terms energy: -143.464404 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -41.473 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -535.066097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170190 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -145.600 Base-Backbone interact. energy: 1.505 local terms energy: -132.815895 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -523.215395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214010 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.306 local terms energy: -131.868420 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -509.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730884 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -137.487 Base-Backbone interact. energy: 2.730 local terms energy: -134.043499 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -493.253563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.253563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386468 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.211 local terms energy: -135.035930 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -498.844335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360537 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -136.729 Base-Backbone interact. energy: -0.338 local terms energy: -132.692319 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 1.516 (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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -615.743130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.743130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.877579 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -169.455313 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -581.073030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202072 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -156.480 Base-Backbone interact. energy: 0.603 local terms energy: -146.670017 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.174 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: 409 Temperature: 1.000000 Total energy: -596.293991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697687 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.280 local terms energy: -165.555467 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.190 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -550.885578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245921 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -140.900 Base-Backbone interact. energy: 0.283 local terms energy: -151.224680 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -588.643820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883366 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -163.050 Base-Backbone interact. energy: 0.210 local terms energy: -158.538485 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -517.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778134 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.153 local terms energy: -128.431946 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -536.227331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.227331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234984 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -141.123 Base-Backbone interact. energy: 1.286 local terms energy: -142.285111 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -481.729177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.729177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653309 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.885 local terms energy: -124.355088 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -495.751014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.751014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236447 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.430 local terms energy: -124.119686 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -486.363517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928328 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.798 local terms energy: -121.633266 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -598.097496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818163 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.373337 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.372 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -567.662228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861206 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -151.354 Base-Backbone interact. energy: 2.014 local terms energy: -152.064008 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.069783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077727 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -158.878877 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -547.050890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971030 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -146.941 Base-Backbone interact. energy: 0.039 local terms energy: -153.848235 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 1.920 (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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -582.813048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050998 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.226591 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -536.939997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.031144 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.938 local terms energy: -141.886218 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -521.869204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360021 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -140.941 Base-Backbone interact. energy: -1.407 local terms energy: -133.761900 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -511.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.327070 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -137.028 Base-Backbone interact. energy: 7.005 local terms energy: -138.033496 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -498.397296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501713 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.471 local terms energy: -136.280638 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -482.576444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205880 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -137.746 Base-Backbone interact. energy: 1.713 local terms energy: -117.548680 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.060799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360292 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.228 local terms energy: -157.533946 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -601.300979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502293 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.002 local terms energy: -163.338283 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.365 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -558.730473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575025 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.828 local terms energy: -141.358136 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -580.783845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026823 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.001 local terms energy: -158.831654 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -549.785418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363785 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.141 local terms energy: -149.593305 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -547.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330572 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.485 local terms energy: -138.888181 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -41.801 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -546.004118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919749 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -148.085 Base-Backbone interact. energy: 3.875 local terms energy: -151.061913 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.916 (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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -513.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918142 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -143.458 Base-Backbone interact. energy: 0.598 local terms energy: -128.169340 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -34.115 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -513.749191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.749191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224384 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -143.481 Base-Backbone interact. energy: -1.610 local terms energy: -131.890139 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -492.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788540 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -133.726 Base-Backbone interact. energy: -1.107 local terms energy: -130.926682 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.458 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: 412 Temperature: 0.900000 Total energy: -612.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.916319 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -168.412878 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -589.971473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363887 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.122 local terms energy: -158.859823 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.363009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666131 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.001 local terms energy: -165.812964 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -553.251472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509871 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.067 local terms energy: -153.523829 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -552.089352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875790 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.489 local terms energy: -147.790204 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.724 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -534.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.615630 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.363 local terms energy: -139.793242 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -39.336 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -507.449864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858635 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -137.098 Base-Backbone interact. energy: 4.795 local terms energy: -133.562384 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -515.575700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.575700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482955 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -139.620 Base-Backbone interact. energy: 5.114 local terms energy: -131.961093 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -530.764330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768722 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -146.143 Base-Backbone interact. energy: 1.521 local terms energy: -139.447414 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -501.331104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733093 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.310 local terms energy: -121.920257 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.061522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131013 (E_RNA) where: Base-Base interactions energy: -450.317 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.002 local terms energy: -160.811801 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -595.024903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210644 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.035 local terms energy: -162.782945 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -584.179166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338980 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.122 local terms energy: -162.911691 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.301 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -559.092985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807495 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.770 local terms energy: -136.249515 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -559.183854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748787 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -155.930 Base-Backbone interact. energy: 1.595 local terms energy: -142.669389 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -531.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532950 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -139.943 Base-Backbone interact. energy: -1.131 local terms energy: -136.749025 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -516.517217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044982 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.058 local terms energy: -138.190484 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -507.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038329 (E_RNA) where: Base-Base interactions energy: -369.144 where: short stacking energy: -139.216 Base-Backbone interact. energy: -1.972 local terms energy: -139.922966 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -515.427305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401255 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -137.142 Base-Backbone interact. energy: 1.320 local terms energy: -130.022299 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -506.150216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715098 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.637 local terms energy: -110.931154 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.127644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190717 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.004 local terms energy: -166.531430 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.246 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.693751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162317 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.002 local terms energy: -160.049777 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.859 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.718544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965967 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.000 local terms energy: -158.613448 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.622 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -555.032555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478980 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -146.048 Base-Backbone interact. energy: -1.506 local terms energy: -150.419333 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -553.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384362 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -153.382 Base-Backbone interact. energy: 2.253 local terms energy: -137.841748 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -40.237 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -551.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224985 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.316 local terms energy: -140.824518 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.376 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -520.163944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500083 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.792 local terms energy: -137.852309 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -515.737606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099089 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.884 local terms energy: -135.218856 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -519.383882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.383882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.771937 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -144.234 Base-Backbone interact. energy: 0.584 local terms energy: -133.219552 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -500.311094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.311094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783706 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -132.496 Base-Backbone interact. energy: 0.003 local terms energy: -124.406435 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -604.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768974 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.212 local terms energy: -168.150329 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.485 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: 415 Temperature: 0.950000 Total energy: -603.149203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524815 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.134 local terms energy: -161.942464 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -600.990738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074073 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.004 local terms energy: -163.128834 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -570.320858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591776 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -157.043 Base-Backbone interact. energy: -1.384 local terms energy: -147.743414 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -534.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895294 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -139.187 Base-Backbone interact. energy: 0.497 local terms energy: -140.516459 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -523.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613553 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.597 local terms energy: -146.703373 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -529.138068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140664 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -129.101 Base-Backbone interact. energy: -1.036 local terms energy: -144.868181 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -527.505986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976318 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.136 local terms energy: -143.430057 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.677 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -490.238227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937753 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.282 local terms energy: -113.369119 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -33.946 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: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -488.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.692732 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -142.037 Base-Backbone interact. energy: 0.107 local terms energy: -119.349639 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -602.663983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095002 (E_RNA) where: Base-Base interactions energy: -445.899 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -157.194704 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.214 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963787 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.075 local terms energy: -161.922615 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.465 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -597.992139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631873 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -165.365832 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -569.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233362 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -150.150 Base-Backbone interact. energy: 0.794 local terms energy: -154.238014 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -527.243745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594181 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.563 local terms energy: -142.916849 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.095 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -526.403202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.403202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.954928 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -143.108 Base-Backbone interact. energy: 0.095 local terms energy: -137.542227 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.859263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101927 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.051 local terms energy: -127.590829 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -508.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.582905 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -140.565 Base-Backbone interact. energy: 0.077 local terms energy: -136.683266 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -514.284898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820309 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -140.001 Base-Backbone interact. energy: -2.136 local terms energy: -138.396626 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -501.345047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.157928 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -128.879 Base-Backbone interact. energy: 0.611 local terms energy: -139.055833 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -37.940 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.246436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612046 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.003 local terms energy: -158.999618 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.187678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378797 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.003 local terms energy: -166.856568 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.440876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.440876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614887 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -148.672375 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.801 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -552.105772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829600 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.967 local terms energy: -138.058014 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -541.283944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504019 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -144.540 Base-Backbone interact. energy: -1.141 local terms energy: -141.143430 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -544.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013439 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.922 local terms energy: -147.811267 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -499.528473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.970496 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.015 local terms energy: -121.140706 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -36.912 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -515.443967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.443967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.087842 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.031 local terms energy: -131.149188 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -492.781476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.781476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.698910 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -132.598 Base-Backbone interact. energy: 1.562 local terms energy: -129.290170 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -493.592590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.592590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.518270 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -139.633 Base-Backbone interact. energy: 2.704 local terms energy: -131.700784 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -601.904624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986653 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.799324 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.108999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345296 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -156.496816 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.480246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799967 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.819 local terms energy: -160.257110 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -552.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314100 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.508 local terms energy: -139.761712 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.133 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -543.112637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849565 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -140.993 Base-Backbone interact. energy: 1.216 local terms energy: -140.431243 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -529.418301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983904 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.704 local terms energy: -141.609080 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.056 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -522.314010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.626660 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -137.992 Base-Backbone interact. energy: 3.702 local terms energy: -142.906843 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.313 (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: 418 Temperature: 1.250000 Total energy: -511.699635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871980 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -132.969 Base-Backbone interact. energy: -1.890 local terms energy: -141.941753 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -501.870567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.870567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302354 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -133.240 Base-Backbone interact. energy: 3.769 local terms energy: -134.685584 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.992 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -483.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.764606 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -134.748 Base-Backbone interact. energy: 0.840 local terms energy: -125.876942 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.593948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745121 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.416884 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.815 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -589.683300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327342 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.240 local terms energy: -161.604922 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -583.833850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935608 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -152.295378 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -563.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936111 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -153.098 Base-Backbone interact. energy: 1.033 local terms energy: -141.323990 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.139 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -554.304681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570162 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -151.986 Base-Backbone interact. energy: -1.422 local terms energy: -141.558546 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.392213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.825907 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.440 local terms energy: -134.222572 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -527.479679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.479679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696372 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.628 local terms energy: -134.306619 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -516.870826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.581418 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -143.851 Base-Backbone interact. energy: -1.558 local terms energy: -131.421751 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -510.052740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155141 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -137.023 Base-Backbone interact. energy: -1.122 local terms energy: -142.477862 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -471.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.409601 (E_RNA) where: Base-Base interactions energy: -368.389 where: short stacking energy: -131.838 Base-Backbone interact. energy: 1.741 local terms energy: -108.761626 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -35.510 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -596.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.651843 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.000 local terms energy: -158.796318 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.615 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -596.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035519 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.165 local terms energy: -161.778259 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.625114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770917 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.123 local terms energy: -156.840987 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -564.080713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617246 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.874 local terms energy: -149.887907 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -552.833275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243473 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -156.520 Base-Backbone interact. energy: 1.162 local terms energy: -139.078486 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -527.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867049 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -145.293 Base-Backbone interact. energy: 0.087 local terms energy: -130.865364 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -41.613 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -529.932103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596923 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -147.630 Base-Backbone interact. energy: 0.050 local terms energy: -128.742135 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -503.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535226 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.599 local terms energy: -133.095052 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -499.264451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.264451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954199 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.624 local terms energy: -130.080204 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.267 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -477.253004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.253004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.439687 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -135.146 Base-Backbone interact. energy: 4.828 local terms energy: -118.181519 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -600.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760041 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.002 local terms energy: -164.798227 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -599.067348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317045 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.002 local terms energy: -153.025753 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -584.825845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152104 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.002 local terms energy: -154.037319 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -550.839413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650039 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -143.167 Base-Backbone interact. energy: -1.197 local terms energy: -149.139868 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -540.742359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397115 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -145.827 Base-Backbone interact. energy: 2.049 local terms energy: -141.306729 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -531.360567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166082 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -140.275 Base-Backbone interact. energy: 1.189 local terms energy: -144.043242 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -525.467232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.467232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834641 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.634 local terms energy: -141.909222 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -505.307727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823035 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.657 local terms energy: -132.182093 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -512.326705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733595 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.975 local terms energy: -123.494224 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -477.040276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.040276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.433381 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.420 local terms energy: -124.770354 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.063937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219801 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -161.950591 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.874826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401915 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -154.369639 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.832 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -581.548509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801306 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.012 local terms energy: -153.479894 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -554.755105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958777 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -145.055 Base-Backbone interact. energy: -1.057 local terms energy: -139.608146 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -541.564283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.564283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164229 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -149.854 Base-Backbone interact. energy: 0.747 local terms energy: -139.844949 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -552.080396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247949 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -142.140 Base-Backbone interact. energy: -1.536 local terms energy: -152.863218 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -526.856376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.856376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770576 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -142.811 Base-Backbone interact. energy: 0.015 local terms energy: -136.019271 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.461 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -512.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579113 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -136.084 Base-Backbone interact. energy: -1.161 local terms energy: -139.698958 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.353 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -481.072348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245203 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -135.483 Base-Backbone interact. energy: 1.105 local terms energy: -127.441846 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -504.827269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.889121 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -137.680 Base-Backbone interact. energy: -1.382 local terms energy: -130.666024 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.995425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.066083 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.003 local terms energy: -164.371891 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.387619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498797 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.000 local terms energy: -168.008745 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831254 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.066 local terms energy: -159.141367 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.662 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -563.366537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848853 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -152.122 Base-Backbone interact. energy: -1.130 local terms energy: -146.340554 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -544.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099081 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -143.544 Base-Backbone interact. energy: -0.917 local terms energy: -141.699507 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.971 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -530.709890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.709890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976598 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.973 local terms energy: -142.636614 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -42.360 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -534.899610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.899610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006398 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.629 local terms energy: -133.660701 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.338 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -493.296243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.799267 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -136.696 Base-Backbone interact. energy: 1.152 local terms energy: -129.148950 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -494.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.552891 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.913 local terms energy: -128.722392 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -35.973 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -491.854980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069133 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.211 local terms energy: -123.647304 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.126 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -603.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350821 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.004 local terms energy: -162.035795 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.470379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805173 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.003 local terms energy: -165.076059 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -592.529112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304361 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.122 local terms energy: -159.040851 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -558.205167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456137 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.425 local terms energy: -147.558613 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -552.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244312 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -141.322 Base-Backbone interact. energy: 2.550 local terms energy: -142.895061 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -523.490888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822726 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.597 local terms energy: -131.830700 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -537.988838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684033 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.367 local terms energy: -144.066943 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -43.328 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -490.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.770508 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.022 local terms energy: -118.448605 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -516.040322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023636 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -147.689 Base-Backbone interact. energy: 1.821 local terms energy: -125.552781 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -508.902211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.902211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.553572 (E_RNA) where: Base-Base interactions energy: -367.725 where: short stacking energy: -133.330 Base-Backbone interact. energy: -1.251 local terms energy: -142.577542 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -42.175 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -609.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067860 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -166.498783 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.592193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701816 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.001 local terms energy: -167.831119 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.574 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722523 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.007 local terms energy: -163.324917 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -563.010426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627276 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.187 local terms energy: -140.452055 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.260 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -542.166628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974427 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -142.421 Base-Backbone interact. energy: 2.077 local terms energy: -143.383279 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604856 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.664 local terms energy: -128.443426 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -532.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139366 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -148.158 Base-Backbone interact. energy: 1.112 local terms energy: -120.469854 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -520.703113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197959 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.598 local terms energy: -125.502133 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -481.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687406 (E_RNA) where: Base-Base interactions energy: -368.539 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.139 local terms energy: -118.009422 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -504.110002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.110002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061521 (E_RNA) where: Base-Base interactions energy: -380.582 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.714 local terms energy: -123.765080 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -617.483207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.483207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577165 (E_RNA) where: Base-Base interactions energy: -450.948 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.001 local terms energy: -166.628107 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.854857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.854857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203078 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -160.863 Base-Backbone interact. energy: 0.497 local terms energy: -171.706409 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.035 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: 426 Temperature: 1.000000 Total energy: -596.344992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681093 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.044 local terms energy: -166.747154 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.178 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -547.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778106 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.248 local terms energy: -144.905203 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.568 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -550.224467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956839 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.489 local terms energy: -149.041317 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -522.218327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787944 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.492 local terms energy: -135.694113 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -530.198505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055795 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.067 local terms energy: -142.452928 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -508.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665187 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -136.104 Base-Backbone interact. energy: -2.035 local terms energy: -127.473869 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -502.979410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835377 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -130.191 Base-Backbone interact. energy: 6.159 local terms energy: -135.672853 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -480.675187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463218 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -126.381 Base-Backbone interact. energy: -0.167 local terms energy: -135.708412 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122763 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.000 local terms energy: -163.313332 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -608.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191007 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.001 local terms energy: -169.682899 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304469 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.579 local terms energy: -165.421919 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.770 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.302622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742908 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -152.086 Base-Backbone interact. energy: 0.794 local terms energy: -141.567511 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -543.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106561 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.194 local terms energy: -145.386128 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -41.776 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -532.378608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671249 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.367 local terms energy: -142.030331 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -518.771172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.318094 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -133.745 Base-Backbone interact. energy: -1.502 local terms energy: -133.138760 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -41.765 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -503.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927714 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.679 local terms energy: -131.087935 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.641 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -484.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708460 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.285 local terms energy: -124.051632 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -493.680370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464838 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.735 local terms energy: -127.269746 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.965 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405105 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.012 local terms energy: -164.610411 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -596.562144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208957 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.353497 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.491570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788551 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -157.564733 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -549.880198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442010 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.447 local terms energy: -152.004736 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -545.947717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754836 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.810 local terms energy: -138.648448 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.807 (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: 428 Temperature: 1.150000 Total energy: -536.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016887 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.575 local terms energy: -133.692581 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -519.930812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246902 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.246 local terms energy: -141.452153 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.988311 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.893 local terms energy: -140.114905 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -495.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707273 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -138.827 Base-Backbone interact. energy: 0.172 local terms energy: -128.948059 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -502.223897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615464 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.131 local terms energy: -116.292255 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -606.634655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777910 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.122 local terms energy: -165.524644 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913667 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.001 local terms energy: -166.620005 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -589.635530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693459 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.436431 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.178 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -556.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740998 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.142 local terms energy: -142.848999 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -546.556993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254008 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -151.873 Base-Backbone interact. energy: 0.040 local terms energy: -130.564922 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.613 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -519.990463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.990463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915600 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -143.343 Base-Backbone interact. energy: 0.224 local terms energy: -127.576631 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.068311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.068311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678814 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -143.172 Base-Backbone interact. energy: -1.412 local terms energy: -137.356690 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -498.097779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670660 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -130.596 Base-Backbone interact. energy: 3.056 local terms energy: -124.568714 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -494.593339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.651337 (E_RNA) where: Base-Base interactions energy: -373.224 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.968 local terms energy: -126.850808 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -492.670020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106899 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -134.369 Base-Backbone interact. energy: 0.026 local terms energy: -122.548951 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -606.257817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468840 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.003 local terms energy: -169.851887 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.056723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417090 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.002 local terms energy: -154.778932 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317807 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.241290 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.472 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -551.127457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444103 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.816 local terms energy: -143.910315 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -550.107817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819192 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.529 local terms energy: -155.253433 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -536.420676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019684 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.358 local terms energy: -134.849436 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -519.554937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298430 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.381 local terms energy: -135.165904 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -522.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014407 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.446 local terms energy: -134.099394 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -39.756 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -515.496471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839999 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -132.246 Base-Backbone interact. energy: 0.522 local terms energy: -123.793392 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -483.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.591451 (E_RNA) where: Base-Base interactions energy: -357.820 where: short stacking energy: -133.162 Base-Backbone interact. energy: -1.169 local terms energy: -130.346114 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -612.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382432 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.281 local terms energy: -165.857140 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -53.178 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.092491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667349 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -164.240110 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.397282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558684 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.046 local terms energy: -151.138135 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -52.203 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -562.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699978 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.385 local terms energy: -149.776942 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -549.004905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.004905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011092 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -153.260 Base-Backbone interact. energy: -1.653 local terms energy: -139.351724 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -528.988786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140924 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -142.600 Base-Backbone interact. energy: 1.658 local terms energy: -146.288745 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -36.344 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -522.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.417690 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.398 local terms energy: -124.569072 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -522.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446257 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -132.812 Base-Backbone interact. energy: -1.535 local terms energy: -139.306921 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -499.956582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.956582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491257 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -128.614 Base-Backbone interact. energy: 12.782 local terms energy: -127.045588 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -484.441752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475173 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -127.537 Base-Backbone interact. energy: 0.223 local terms energy: -132.974514 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 2.033 (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: 432 Temperature: 0.900000 Total energy: -609.666662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736003 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.000 local terms energy: -166.001365 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.725 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -590.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870268 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -155.157335 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.497 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.397068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644675 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.174 local terms energy: -157.372225 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.613 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -552.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035482 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.294 local terms energy: -151.559797 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -545.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245955 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -143.566 Base-Backbone interact. energy: 1.619 local terms energy: -136.334790 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.603 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -509.543428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.543428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727054 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -127.968 Base-Backbone interact. energy: 0.164 local terms energy: -139.328764 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -522.476059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801612 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -143.239 Base-Backbone interact. energy: 0.061 local terms energy: -120.898211 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -38.675 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -525.595002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608225 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -143.163 Base-Backbone interact. energy: 8.742 local terms energy: -138.167308 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.013 (S_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: 432 Temperature: 1.300000 Total energy: -504.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.801233 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -139.300 Base-Backbone interact. energy: 1.057 local terms energy: -134.078518 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -470.341875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546114 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -129.157 Base-Backbone interact. energy: -1.445 local terms energy: -118.768351 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029037 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.001 local terms energy: -165.604491 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -594.142536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453839 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.007 local terms energy: -164.978964 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -584.242437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474485 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.004 local terms energy: -151.709816 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -554.535924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952980 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -145.196 Base-Backbone interact. energy: 1.634 local terms energy: -140.479202 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -539.435244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203068 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.118 local terms energy: -143.535534 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -537.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355945 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.952 local terms energy: -139.591723 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -38.910 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -488.976982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.976982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.772159 (E_RNA) where: Base-Base interactions energy: -370.280 where: short stacking energy: -128.098 Base-Backbone interact. energy: 1.008 local terms energy: -120.499328 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -511.378600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278891 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -142.262 Base-Backbone interact. energy: 0.268 local terms energy: -127.311374 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -39.753 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -514.565965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.183960 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -136.302 Base-Backbone interact. energy: -1.493 local terms energy: -132.476154 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -482.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.160473 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -131.129 Base-Backbone interact. energy: 0.416 local terms energy: -122.184673 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.194345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217462 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.043 local terms energy: -162.094472 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -602.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126042 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.158 local terms energy: -163.122448 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -578.738921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475850 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.451 local terms energy: -152.067407 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -580.935649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171765 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.158 local terms energy: -146.408417 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.675 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -552.735949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144873 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -144.101 Base-Backbone interact. energy: 3.244 local terms energy: -149.933984 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -542.697192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741275 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -148.752 Base-Backbone interact. energy: 2.542 local terms energy: -140.209315 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -39.774 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -511.630034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947421 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.322 local terms energy: -135.164257 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -484.517584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.517584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782912 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -135.472 Base-Backbone interact. energy: 2.089 local terms energy: -117.105046 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -509.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.065895 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.663 local terms energy: -136.910060 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -488.424357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.127957 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -135.710 Base-Backbone interact. energy: -1.579 local terms energy: -119.339748 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -616.948443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.086652 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.000 local terms energy: -173.833368 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -571.155322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091815 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -151.738 Base-Backbone interact. energy: 1.613 local terms energy: -159.125163 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.801 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -596.231948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007214 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.042 local terms energy: -169.648874 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -569.946536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588583 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.636 local terms energy: -149.717288 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -562.908243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.908243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298651 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -152.056700 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -543.394029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.998840 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.672 local terms energy: -142.523704 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.005 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -534.087715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050878 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.187 local terms energy: -139.562840 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -517.224124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213302 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -145.018 Base-Backbone interact. energy: 2.078 local terms energy: -126.591025 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -489.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.700271 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.671 local terms energy: -127.575628 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -488.107965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596375 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.761 local terms energy: -135.221852 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.303994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401502 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.003 local terms energy: -162.522239 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.148 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -574.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316683 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -147.752 Base-Backbone interact. energy: -1.064 local terms energy: -145.565636 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.073879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317390 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.042 local terms energy: -160.918684 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -50.142 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -542.435809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.435809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566861 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -148.351 Base-Backbone interact. energy: 1.116 local terms energy: -149.109867 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -569.810923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493979 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.082 local terms energy: -148.521278 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.727 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -546.900850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413617 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -152.909 Base-Backbone interact. energy: -1.352 local terms energy: -141.182930 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -525.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089377 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.099 local terms energy: -139.695849 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -515.005259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.005259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700833 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -139.557 Base-Backbone interact. energy: 2.091 local terms energy: -138.787198 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -41.082 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -519.723308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.723308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740644 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.302 local terms energy: -138.316226 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -493.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668918 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -132.617 Base-Backbone interact. energy: -2.017 local terms energy: -125.229136 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369285 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -161.692030 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.979 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -598.707061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363857 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -160.193494 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -561.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615819 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -145.975 Base-Backbone interact. energy: 1.937 local terms energy: -148.165957 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.084 (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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.821245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099269 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.003 local terms energy: -157.891236 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -547.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460325 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -142.629 Base-Backbone interact. energy: 1.668 local terms energy: -157.300594 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -543.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816381 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -139.755 Base-Backbone interact. energy: -2.338 local terms energy: -146.760219 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -528.218221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.879812 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -139.858 Base-Backbone interact. energy: -1.052 local terms energy: -139.128946 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -521.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653867 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -143.094 Base-Backbone interact. energy: 2.008 local terms energy: -132.031456 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -486.967445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.819868 (E_RNA) where: Base-Base interactions energy: -365.088 where: short stacking energy: -136.818 Base-Backbone interact. energy: 0.406 local terms energy: -125.137886 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -476.329769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186713 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -135.409 Base-Backbone interact. energy: -2.641 local terms energy: -111.096559 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -612.607138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.607138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.844844 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.003 local terms energy: -164.906951 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -605.734506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004653 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.002 local terms energy: -163.367690 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.198 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -561.843869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407206 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -149.271 Base-Backbone interact. energy: 1.611 local terms energy: -151.350138 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -41.077 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: 438 Temperature: 1.050000 Total energy: -563.959195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226542 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.002 local terms energy: -137.638576 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -550.817683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866643 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.672 local terms energy: -149.067390 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -519.780982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052029 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.178 local terms energy: -138.438016 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 2.271 (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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -527.143376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.143376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239902 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.066 local terms energy: -134.717752 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -515.501187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409721 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -140.205 Base-Backbone interact. energy: 1.518 local terms energy: -132.966883 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -495.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901104 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.230 local terms energy: -133.490819 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 7.834 (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: 438 Temperature: 1.350000 Total energy: -486.021753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806327 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -120.125 Base-Backbone interact. energy: -2.080 local terms energy: -135.388551 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.439 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.380621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626586 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.000 local terms energy: -161.111256 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -601.177715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401943 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.742129 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.160 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -563.287116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021526 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.039 local terms energy: -152.549313 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -576.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078616 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.927514 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -545.939483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390870 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -155.020 Base-Backbone interact. energy: -1.377 local terms energy: -136.353059 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -41.516 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -533.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656480 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -142.476 Base-Backbone interact. energy: -1.182 local terms energy: -140.436130 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -521.684859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583917 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -142.637 Base-Backbone interact. energy: 0.681 local terms energy: -132.461529 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -517.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433878 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.715 local terms energy: -126.762852 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -37.399 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -511.937480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837507 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.698 local terms energy: -141.624470 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -490.845706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.845706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693162 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -127.967 Base-Backbone interact. energy: -1.232 local terms energy: -128.267547 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.743578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867302 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.000 local terms energy: -160.069654 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -604.369135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457136 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.122 local terms energy: -161.571816 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.088 (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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -590.494433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929163 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.291 local terms energy: -155.876068 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -567.497055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849194 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.457 local terms energy: -148.587555 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.046 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -558.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867296 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -151.047 Base-Backbone interact. energy: 1.782 local terms energy: -144.552818 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -528.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.429269 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.646 local terms energy: -132.764006 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -39.003 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -530.631837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.395812 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -141.355 Base-Backbone interact. energy: 1.262 local terms energy: -131.297588 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.178 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -501.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966694 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.606 local terms energy: -124.801812 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -506.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.686592 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.370 local terms energy: -122.537916 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -38.868 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -495.456061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.347259 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -135.455 Base-Backbone interact. energy: 1.757 local terms energy: -135.254856 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -615.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.301610 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -167.021 Base-Backbone interact. energy: 0.768 local terms energy: -168.772665 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -587.904774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941237 (E_RNA) where: Base-Base interactions energy: -445.542 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.003 local terms energy: -145.056697 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491979 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.000 local terms energy: -159.285908 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -563.896408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307128 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.606 local terms energy: -138.536251 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -38.399 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -549.124014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901577 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -151.169 Base-Backbone interact. energy: 0.830 local terms energy: -136.790014 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -535.795484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669794 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -134.045 Base-Backbone interact. energy: 1.273 local terms energy: -153.809751 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -521.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.087796 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.317 local terms energy: -135.332403 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -510.875227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.784495 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.197 local terms energy: -130.385484 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -503.578168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.578168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512511 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -132.487 Base-Backbone interact. energy: 0.687 local terms energy: -136.179622 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -508.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.337120 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -129.372 Base-Backbone interact. energy: 2.368 local terms energy: -126.674908 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.801 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596816 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.002 local terms energy: -170.922765 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471553 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.041 local terms energy: -164.716194 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -558.878510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019054 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -144.747 Base-Backbone interact. energy: 0.896 local terms energy: -148.911847 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -42.998 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001030 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.156 local terms energy: -159.876447 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -557.748987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126918 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.238 local terms energy: -144.313675 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -41.385 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -520.293126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049397 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -136.242 Base-Backbone interact. energy: -1.288 local terms energy: -131.052182 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -533.567601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.940927 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.176 local terms energy: -120.238299 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -37.252 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -514.025880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846726 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -131.559 Base-Backbone interact. energy: -1.455 local terms energy: -133.680855 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -496.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.805193 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -136.263 Base-Backbone interact. energy: 1.648 local terms energy: -125.167170 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -479.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080893 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.400 local terms energy: -119.842867 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -599.888002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210733 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.012 local terms energy: -155.725915 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -574.353619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682654 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -152.004 Base-Backbone interact. energy: 0.242 local terms energy: -152.080870 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -43.427 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -601.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388856 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.042 local terms energy: -165.130964 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -587.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619360 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.238 local terms energy: -150.992749 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.415 (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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -561.345842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567445 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -154.960 Base-Backbone interact. energy: 0.582 local terms energy: -149.509817 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -539.216010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811748 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -152.374 Base-Backbone interact. energy: 0.806 local terms energy: -125.627791 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -38.806 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -517.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606840 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.202 local terms energy: -134.132377 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -538.592265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756809 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.941 local terms energy: -141.383038 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -495.855226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.855226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222336 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -137.337 Base-Backbone interact. energy: 0.333 local terms energy: -138.873791 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 4.367 (S_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: 443 Temperature: 1.350000 Total energy: -503.251745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.251745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065410 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.665 local terms energy: -114.088707 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.216309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445118 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.004 local terms energy: -159.587115 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.857 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -584.414299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931612 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.239 local terms energy: -162.679864 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -595.392695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532127 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.010 local terms energy: -161.977382 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.124 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.647930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199863 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.000 local terms energy: -161.506770 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -535.258922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262678 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -144.602 Base-Backbone interact. energy: -1.154 local terms energy: -139.690742 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -541.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899093 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -141.999 Base-Backbone interact. energy: 1.580 local terms energy: -142.230930 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.786 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -507.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.558145 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -142.267 Base-Backbone interact. energy: 2.640 local terms energy: -130.288551 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -505.682227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498073 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -138.201 Base-Backbone interact. energy: -1.370 local terms energy: -137.988970 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -495.646901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.646901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.365922 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -136.958 Base-Backbone interact. energy: -2.226 local terms energy: -125.654430 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -503.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066070 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.503 local terms energy: -130.394125 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.652528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854389 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -167.083 Base-Backbone interact. energy: 0.154 local terms energy: -156.358619 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.333856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449435 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.315155 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -567.574061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.574061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749742 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.633 local terms energy: -150.681006 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.883 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -577.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500128 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.006 local terms energy: -146.454592 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -547.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740126 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -149.079 Base-Backbone interact. energy: 0.628 local terms energy: -140.920597 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -535.716912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494558 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.925 local terms energy: -152.491912 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401167 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.272 local terms energy: -126.133243 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -518.826881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.997775 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -138.293 Base-Backbone interact. energy: 1.953 local terms energy: -134.459087 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -523.345572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053746 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -145.384 Base-Backbone interact. energy: 0.205 local terms energy: -133.628734 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -488.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555847 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.708 local terms energy: -121.059386 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.472819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.472819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.566765 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.526 local terms energy: -169.018010 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.790045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972268 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.044 local terms energy: -160.188835 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -590.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806064 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.000 local terms energy: -164.651205 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -557.897018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.971092 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -149.069 Base-Backbone interact. energy: 1.250 local terms energy: -150.194558 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -542.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297773 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -147.537 Base-Backbone interact. energy: -1.769 local terms energy: -141.063759 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -539.603939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.603939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200582 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -140.427 Base-Backbone interact. energy: 0.944 local terms energy: -138.849149 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -530.871497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044085 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -146.046 Base-Backbone interact. energy: 0.952 local terms energy: -141.437923 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -516.195754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.195754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019419 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -137.552 Base-Backbone interact. energy: 2.174 local terms energy: -130.253923 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -494.136318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978581 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -131.723 Base-Backbone interact. energy: 0.011 local terms energy: -118.407089 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -508.803660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138427 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.679 local terms energy: -138.572987 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.347954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.347954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557709 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.002 local terms energy: -167.970072 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.874885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127191 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.000 local terms energy: -164.308795 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.169 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -587.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375097 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.005 local terms energy: -152.446050 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -553.028105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795049 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -148.422 Base-Backbone interact. energy: 0.176 local terms energy: -147.348641 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -541.380559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093612 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.311 local terms energy: -143.480526 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -40.034 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.994285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.354113 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.079 local terms energy: -132.418745 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -519.437908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838468 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.798 local terms energy: -135.364446 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -510.167700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.011798 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -135.395 Base-Backbone interact. energy: -1.423 local terms energy: -127.492064 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -505.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.920830 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -141.656 Base-Backbone interact. energy: -1.574 local terms energy: -126.343935 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -494.151448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863607 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -137.443 Base-Backbone interact. energy: 0.780 local terms energy: -119.911835 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -605.677721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874378 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.122 local terms energy: -168.353264 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -598.719999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922799 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.042 local terms energy: -167.379480 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.692 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.033151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177439 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.132 local terms energy: -153.943205 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.779 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.209054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777850 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.479 local terms energy: -139.582057 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -543.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393302 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -150.611 Base-Backbone interact. energy: -2.782 local terms energy: -141.394141 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -531.073110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.908074 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.416 local terms energy: -133.243308 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -40.738 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -512.832911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.261024 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -134.951 Base-Backbone interact. energy: -1.093 local terms energy: -126.831664 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -490.316615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.316615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942680 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.288 local terms energy: -128.952376 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -503.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607524 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.668 local terms energy: -131.992725 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -496.706661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.706661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.294975 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.578 local terms energy: -132.482563 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -603.733386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210010 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.002 local terms energy: -159.973717 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.452 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -606.047520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107354 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.000 local terms energy: -165.614439 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -579.190422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601589 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.006 local terms energy: -152.150341 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -543.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898702 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -143.934 Base-Backbone interact. energy: 1.320 local terms energy: -143.124366 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -553.464307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087562 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.126 local terms energy: -142.899838 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.995 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -536.002537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570888 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -150.366 Base-Backbone interact. energy: 3.629 local terms energy: -141.508632 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -513.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024481 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.078 local terms energy: -120.117192 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -530.431175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551324 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.336 local terms energy: -141.187272 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -491.869993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398047 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -130.946 Base-Backbone interact. energy: 1.074 local terms energy: -123.126584 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.203 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -498.181281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281394 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -136.443 Base-Backbone interact. energy: -1.819 local terms energy: -119.190444 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563206 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -166.974220 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -599.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182547 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.004 local terms energy: -162.533910 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.696 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -560.554806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873121 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -149.499 Base-Backbone interact. energy: 0.743 local terms energy: -148.702117 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.168098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095050 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.008 local terms energy: -153.215205 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -554.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652034 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.815 local terms energy: -152.407105 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -533.984959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.313260 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.784 local terms energy: -125.380485 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -523.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177828 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.864 local terms energy: -130.369440 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.353 (S_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: 450 Temperature: 1.250000 Total energy: -514.473040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751045 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.646 local terms energy: -138.593303 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -511.939220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786073 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.363 local terms energy: -138.976812 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -487.577765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484945 (E_RNA) where: Base-Base interactions energy: -363.047 where: short stacking energy: -142.640 Base-Backbone interact. energy: 2.269 local terms energy: -133.707131 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.881022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950020 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.290 local terms energy: -165.419217 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.312370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433353 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.007 local terms energy: -155.897905 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -562.029019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931859 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -145.190 Base-Backbone interact. energy: -1.367 local terms energy: -151.839492 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.248 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.970282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150852 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.023 local terms energy: -160.301207 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.713 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -549.740052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233633 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.749 local terms energy: -145.195648 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -44.369 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: 451 Temperature: 1.150000 Total energy: -536.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197591 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.498 local terms energy: -130.222262 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -39.686 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -533.167241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317969 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -151.057 Base-Backbone interact. energy: -1.130 local terms energy: -128.886634 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -529.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237309 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.706 local terms energy: -134.120025 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -40.346 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -492.213990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.213990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913908 (E_RNA) where: Base-Base interactions energy: -378.333 where: short stacking energy: -132.616 Base-Backbone interact. energy: 2.916 local terms energy: -127.496393 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -482.154178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162802 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -129.816 Base-Backbone interact. energy: 3.608 local terms energy: -120.289094 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.603 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.748763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910024 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.546472 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.597 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -605.453390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856153 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.002 local terms energy: -167.061434 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.992 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.163655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300368 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.001 local terms energy: -167.173979 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -559.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128710 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -145.241 Base-Backbone interact. energy: -1.362 local terms energy: -144.565751 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -545.619253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441201 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -149.126 Base-Backbone interact. energy: 2.504 local terms energy: -140.428436 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.579 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: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -536.869449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596044 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.534 local terms energy: -133.467428 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -531.454148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871615 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -144.030 Base-Backbone interact. energy: -2.650 local terms energy: -130.720528 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -508.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213629 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.847 local terms energy: -131.849281 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -37.680 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.339140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554849 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -139.135 Base-Backbone interact. energy: 1.488 local terms energy: -119.477171 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 4.216 (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: 452 Temperature: 1.350000 Total energy: -472.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.713113 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -127.727 Base-Backbone interact. energy: 2.062 local terms energy: -130.810983 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -597.809858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057214 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.002 local terms energy: -157.478847 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -609.096021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.124008 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.003 local terms energy: -164.237784 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -595.115957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231230 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.012 local terms energy: -165.537554 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -544.548988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.958359 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.456 local terms energy: -148.910968 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -561.182914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638920 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.758 local terms energy: -150.690092 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.351 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -545.109867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144555 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.236 local terms energy: -140.544269 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -41.910 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -510.920168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981110 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.809 local terms energy: -149.402926 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -518.848393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.226946 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.807 local terms energy: -130.278173 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -506.746975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.746975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637992 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.033 local terms energy: -139.016542 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -487.108683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.555430 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -132.831 Base-Backbone interact. energy: 3.922 local terms energy: -127.376336 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -40.996 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.098044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450387 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.280 local terms energy: -174.073185 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.352 (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: 454 Temperature: 0.950000 Total energy: -608.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716526 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -162.653949 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.622082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885577 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.197 local terms energy: -154.689866 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -559.201985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.762909 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.236 local terms energy: -147.959995 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -41.968 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -528.426232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506866 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -140.494 Base-Backbone interact. energy: -1.152 local terms energy: -139.386173 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.989 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: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -537.484180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304591 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -145.188 Base-Backbone interact. energy: 2.555 local terms energy: -144.301768 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -539.423625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250246 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -144.673 Base-Backbone interact. energy: 0.082 local terms energy: -141.578618 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.827 (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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -514.302047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.700966 (E_RNA) where: Base-Base interactions energy: -385.597 where: short stacking energy: -138.271 Base-Backbone interact. energy: 1.500 local terms energy: -137.604138 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -505.266321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.980782 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -139.822 Base-Backbone interact. energy: 0.015 local terms energy: -136.589422 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -40.572 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -498.764351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734173 (E_RNA) where: Base-Base interactions energy: -370.433 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.054 local terms energy: -130.247225 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.812754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.812754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182601 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.000 local terms energy: -166.036105 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -611.526700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.526700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697166 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.004 local terms energy: -162.737800 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -596.762433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868844 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.002 local terms energy: -156.760810 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -563.595627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807127 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.768 local terms energy: -144.335047 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -540.688695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345260 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -145.309 Base-Backbone interact. energy: 0.357 local terms energy: -146.893330 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -544.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314413 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.481 local terms energy: -140.034251 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -40.993 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -533.214875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348676 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -144.565 Base-Backbone interact. energy: 0.532 local terms energy: -140.951352 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.383 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -500.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176905 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.552 local terms energy: -136.147741 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -490.786645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.646183 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -135.368 Base-Backbone interact. energy: -1.051 local terms energy: -124.745482 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -487.590586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.590586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263185 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -129.330 Base-Backbone interact. energy: -1.165 local terms energy: -117.210960 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -611.036115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305417 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.157 local terms energy: -168.888204 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -52.677 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: 456 Temperature: 0.950000 Total energy: -604.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078590 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.412 local terms energy: -166.782407 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.631 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -561.322638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945365 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -149.557 Base-Backbone interact. energy: 2.504 local terms energy: -151.511477 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -584.177993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598201 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.000 local terms energy: -157.899556 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -551.679076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248354 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -150.353 Base-Backbone interact. energy: 1.270 local terms energy: -150.982862 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -527.787132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726037 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -146.625 Base-Backbone interact. energy: 0.151 local terms energy: -133.546502 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -517.092606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909965 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -138.144 Base-Backbone interact. energy: 0.864 local terms energy: -139.152982 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -511.430972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.430972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362865 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.690 local terms energy: -137.810496 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -481.828633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.104666 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -133.049 Base-Backbone interact. energy: 3.539 local terms energy: -128.392315 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -466.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.152890 (E_RNA) where: Base-Base interactions energy: -352.310 where: short stacking energy: -129.693 Base-Backbone interact. energy: -1.079 local terms energy: -115.764257 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.531 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -611.888387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.888387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078898 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.002 local terms energy: -170.103867 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.841742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468608 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.302651 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.357 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -562.692220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280855 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -156.866 Base-Backbone interact. energy: 2.178 local terms energy: -142.189135 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -546.228539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434709 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.783 local terms energy: -144.627916 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.940986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422028 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -143.819151 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -518.042749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565901 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -142.164 Base-Backbone interact. energy: 3.824 local terms energy: -136.609060 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -39.720 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -538.430015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286758 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.657 local terms energy: -146.548019 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.167 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -502.175730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225358 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -134.528 Base-Backbone interact. energy: -1.800 local terms energy: -126.143563 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -513.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151655 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -136.024 Base-Backbone interact. energy: 0.324 local terms energy: -133.232504 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -40.669 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -495.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622974 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -134.594 Base-Backbone interact. energy: 1.431 local terms energy: -128.551514 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -606.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928166 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.338603 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -48.429 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -613.122676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.122676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444026 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.000 local terms energy: -165.354778 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -570.003649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443779 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -150.704 Base-Backbone interact. energy: 1.912 local terms energy: -152.946716 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -558.404289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746879 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -149.022 Base-Backbone interact. energy: 0.393 local terms energy: -150.392161 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -587.878302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066182 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.000 local terms energy: -153.817062 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -541.440883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147914 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.907 local terms energy: -138.990288 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.810 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: 458 Temperature: 1.200000 Total energy: -530.890722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859022 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -148.511 Base-Backbone interact. energy: 0.411 local terms energy: -119.442685 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -40.482 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -516.287139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023810 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -132.944 Base-Backbone interact. energy: 2.604 local terms energy: -141.924442 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -498.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.760403 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -137.162 Base-Backbone interact. energy: 0.346 local terms energy: -127.634708 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -484.814902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726255 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.289 local terms energy: -118.049305 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -606.329064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463458 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.000 local terms energy: -160.795215 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -569.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599987 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.007 local terms energy: -157.235905 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.741 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -606.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342286 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.474317 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -576.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454680 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.366 local terms energy: -150.058143 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -540.765674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101973 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -147.265 Base-Backbone interact. energy: 1.240 local terms energy: -134.558039 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.457 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -552.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472390 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -145.904 Base-Backbone interact. energy: 0.705 local terms energy: -151.668339 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -38.356 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.701016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210282 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.799 local terms energy: -135.209938 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -517.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278467 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -141.915 Base-Backbone interact. energy: 0.881 local terms energy: -123.815346 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -39.213 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -519.794340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275918 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -144.289 Base-Backbone interact. energy: 1.205 local terms energy: -127.012955 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -40.374 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -490.223968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.223968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.460026 (E_RNA) where: Base-Base interactions energy: -369.619 where: short stacking energy: -135.820 Base-Backbone interact. energy: -1.097 local terms energy: -126.294880 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -603.153829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590096 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.869113 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -579.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171031 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.711 local terms energy: -159.015044 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -39.993 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023408 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.000 local terms energy: -158.495784 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941011 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.000 local terms energy: -153.449913 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -548.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106805 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -151.585 Base-Backbone interact. energy: 0.752 local terms energy: -134.431213 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -534.467260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995448 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.087 local terms energy: -144.206919 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -530.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264653 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.758 local terms energy: -127.617128 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -504.732357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826446 (E_RNA) where: Base-Base interactions energy: -383.439 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.800 local terms energy: -121.586979 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.934 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: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -514.787686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.787686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.200388 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.331 local terms energy: -136.966913 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -509.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332457 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.526 local terms energy: -120.412519 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -599.319001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668010 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.437550 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.405081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678989 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.001 local terms energy: -171.747823 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -561.784315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765931 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.409 local terms energy: -149.997859 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -44.455 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -574.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296347 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.348 local terms energy: -164.144903 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -550.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209499 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.279 local terms energy: -144.026960 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -40.874 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -537.733587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529765 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.218 local terms energy: -138.212673 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -515.177505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.926518 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -148.943 Base-Backbone interact. energy: 1.496 local terms energy: -132.390257 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -507.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420134 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.175 local terms energy: -123.362784 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -507.345940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.133575 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.755 local terms energy: -130.425582 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -508.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.431560 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -135.468 Base-Backbone interact. energy: -0.894 local terms energy: -129.865868 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -600.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194239 (E_RNA) where: Base-Base interactions energy: -446.676 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.003 local terms energy: -153.828328 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -608.387766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471112 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -165.605531 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.798 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -591.863538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141797 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.002 local terms energy: -158.501437 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -561.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043758 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -148.590 Base-Backbone interact. energy: 1.642 local terms energy: -149.146751 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -555.496732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226242 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.082 local terms energy: -144.547236 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.697 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -544.270051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460750 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.345 local terms energy: -136.954976 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -525.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.053005 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.384 local terms energy: -130.102573 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -495.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785348 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.946 local terms energy: -123.758540 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -498.792995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258241 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -129.692 Base-Backbone interact. energy: -1.767 local terms energy: -140.423136 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -481.679308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496820 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.712 local terms energy: -109.871167 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -616.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895953 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.042 local terms energy: -170.508026 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -605.382288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569773 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.004 local terms energy: -164.152660 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -606.952916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028747 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.000 local terms energy: -165.406497 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -550.992006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553866 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -151.571 Base-Backbone interact. energy: 0.416 local terms energy: -142.330959 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.001 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -543.628305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.628305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916914 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -143.331 Base-Backbone interact. energy: -1.552 local terms energy: -153.017552 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.317494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063598 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -146.791 Base-Backbone interact. energy: 4.721 local terms energy: -135.180222 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -528.561811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294715 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -138.262 Base-Backbone interact. energy: 1.237 local terms energy: -136.611456 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -507.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901146 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.720 local terms energy: -137.250427 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -471.576113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.972707 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -130.564 Base-Backbone interact. energy: -1.027 local terms energy: -116.852241 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -497.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127618 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.418 local terms energy: -130.474737 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.588067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978105 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.002 local terms energy: -175.219635 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -596.314699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.314699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682182 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.001 local terms energy: -170.069044 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.197 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.993966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242915 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.005 local terms energy: -156.094002 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -569.476342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486434 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -150.540 Base-Backbone interact. energy: 1.290 local terms energy: -156.266780 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -545.441101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.441101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277452 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.417 local terms energy: -146.840438 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -530.598460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.828255 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -147.990 Base-Backbone interact. energy: 2.113 local terms energy: -138.052389 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 3.230 (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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -538.428642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137459 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.826 local terms energy: -142.971254 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -506.148058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014149 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.159 local terms energy: -134.569103 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -467.318237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.318237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.484120 (E_RNA) where: Base-Base interactions energy: -344.196 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.009 local terms energy: -130.278990 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 7.166 (S_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: 464 Temperature: 1.350000 Total energy: -506.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.127962 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.669 local terms energy: -131.610031 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819652 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -171.710984 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.154381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.154381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287873 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.007 local terms energy: -164.230400 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.457 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -601.036272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197204 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.000 local terms energy: -154.595844 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.849 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: 465 Temperature: 1.050000 Total energy: -553.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934431 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -144.832 Base-Backbone interact. energy: 1.937 local terms energy: -150.556726 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -553.764396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459745 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.477 local terms energy: -135.018491 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -541.091729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.786142 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -151.154 Base-Backbone interact. energy: 1.892 local terms energy: -130.926020 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -528.557095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169488 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -141.447 Base-Backbone interact. energy: -1.721 local terms energy: -139.269196 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -40.098 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -516.978499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.511783 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -140.511 Base-Backbone interact. energy: -2.427 local terms energy: -136.941629 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -463.194146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.029672 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.105 local terms energy: -128.835553 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -491.928578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.928578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745430 (E_RNA) where: Base-Base interactions energy: -373.977 where: short stacking energy: -140.142 Base-Backbone interact. energy: 2.080 local terms energy: -122.848182 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.133086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557565 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.006 local terms energy: -169.329684 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -604.569542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685323 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.126 local terms energy: -167.666772 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -594.385393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705258 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.003 local terms energy: -155.327277 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -557.275981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802749 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.335 local terms energy: -145.235522 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -540.050210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201409 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -142.876 Base-Backbone interact. energy: 0.436 local terms energy: -148.589498 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.429 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -549.000420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974744 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.888 local terms energy: -152.221887 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -535.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018330 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.678 local terms energy: -136.895767 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -510.556131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132657 (E_RNA) where: Base-Base interactions energy: -381.854 where: short stacking energy: -133.011 Base-Backbone interact. energy: 2.051 local terms energy: -132.329365 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -38.496 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: 466 Temperature: 1.300000 Total energy: -450.416566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.416566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.312655 (E_RNA) where: Base-Base interactions energy: -343.079 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.019 local terms energy: -113.214966 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 5.896 (S_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: 466 Temperature: 1.350000 Total energy: -488.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.181165 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.341 local terms energy: -116.123347 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164597 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.005 local terms energy: -167.239981 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.451383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717090 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.000 local terms energy: -159.733068 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -598.094993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270072 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.001 local terms energy: -164.556806 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -547.396949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785601 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.771 local terms energy: -145.968694 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.127 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: 467 Temperature: 1.100000 Total energy: -541.605435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932819 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -137.901 Base-Backbone interact. energy: 1.083 local terms energy: -143.169260 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -535.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003353 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.151 local terms energy: -132.335274 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -534.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843705 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -143.655 Base-Backbone interact. energy: 2.629 local terms energy: -139.499278 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -517.152772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842865 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -137.716 Base-Backbone interact. energy: 3.014 local terms energy: -133.437232 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -489.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.228715 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.175 local terms energy: -126.994869 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -491.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077980 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -135.545 Base-Backbone interact. energy: 0.901 local terms energy: -121.735978 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -37.056 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.509091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691886 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -162.006 Base-Backbone interact. energy: -1.190 local terms energy: -164.445917 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -602.203797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316741 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.005 local terms energy: -165.983235 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -591.837130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939009 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.156 local terms energy: -161.504356 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -47.532 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -560.440004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336742 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -148.823 Base-Backbone interact. energy: 3.632 local terms energy: -156.553091 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -41.601 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -549.310024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.249704 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -144.722 Base-Backbone interact. energy: 0.013 local terms energy: -141.261375 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -552.787956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088832 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -147.308 Base-Backbone interact. energy: -1.861 local terms energy: -141.041888 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -517.909693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398198 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.143 local terms energy: -144.370602 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -521.236086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.236086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813989 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.805 local terms energy: -136.928867 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -504.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126790 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -137.454 Base-Backbone interact. energy: -1.002 local terms energy: -126.953913 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 5.608 (S_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: 468 Temperature: 1.350000 Total energy: -480.298330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.298330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.910513 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.016 local terms energy: -130.191510 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 4.612 (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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -611.698804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.698804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868032 (E_RNA) where: Base-Base interactions energy: -455.416 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.002 local terms energy: -156.449742 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -604.974725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040051 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.000 local terms energy: -163.733068 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -587.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569514 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.004 local terms energy: -157.595434 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -553.845549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895964 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -141.193 Base-Backbone interact. energy: 0.525 local terms energy: -142.367653 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -539.572249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412576 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.319 local terms energy: -142.989401 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.840 (S_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: 469 Temperature: 1.150000 Total energy: -534.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.853404 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -151.252 Base-Backbone interact. energy: 1.396 local terms energy: -134.252831 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -39.829 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -516.144229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421036 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.083 local terms energy: -126.333751 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -35.708 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -534.216952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006865 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.851 local terms energy: -143.638071 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -41.417 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -503.719502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.719502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.182328 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -129.304 Base-Backbone interact. energy: 0.543 local terms energy: -136.416811 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.805 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -496.300652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.895429 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.072 local terms energy: -140.714083 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083241 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.003 local terms energy: -163.344016 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.685 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: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -592.432303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746694 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -157.128111 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.768 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -590.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482486 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.003515 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -553.889938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092783 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -150.814 Base-Backbone interact. energy: 2.318 local terms energy: -146.030957 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -545.523920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563773 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -146.155 Base-Backbone interact. energy: 0.035 local terms energy: -140.365799 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -536.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955187 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -144.498 Base-Backbone interact. energy: 2.046 local terms energy: -146.511408 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -559.624372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044439 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.004 local terms energy: -141.301132 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -520.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867541 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -132.747 Base-Backbone interact. energy: 1.495 local terms energy: -134.177794 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -36.347 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -491.906260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.906260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160296 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -133.782 Base-Backbone interact. energy: 3.601 local terms energy: -122.756637 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -35.863 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -466.573748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.573748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.438523 (E_RNA) where: Base-Base interactions energy: -358.627 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.199 local terms energy: -115.612788 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 7.865 (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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -614.150438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.150438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476094 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.043 local terms energy: -170.838686 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.650713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812855 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.004 local terms energy: -165.405254 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.577 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: 471 Temperature: 1.000000 Total energy: -596.348355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576366 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -160.291312 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -560.157480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418642 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.311 local terms energy: -148.867020 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.549 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -538.351116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.099620 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.529 local terms energy: -139.999288 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -538.547623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810825 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.527 local terms energy: -140.565786 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.704 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -524.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181500 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -142.270 Base-Backbone interact. energy: 2.132 local terms energy: -136.509809 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -520.900927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121814 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.045 local terms energy: -116.510052 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -507.894668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108265 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.458 local terms energy: -141.842520 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -462.358783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.713297 (E_RNA) where: Base-Base interactions energy: -348.468 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.099 local terms energy: -122.146951 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 8.355 (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/H103-8babfb7e_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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -614.139547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183024 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.000 local terms energy: -170.325128 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -602.760386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298497 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -169.674726 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -588.247880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678295 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.192715 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.257 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -554.121808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968742 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -149.537 Base-Backbone interact. energy: 0.121 local terms energy: -149.029557 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -41.875 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -549.986009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684335 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.581 local terms energy: -141.609322 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -40.024 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -544.326720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455271 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.442 local terms energy: -144.445860 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -37.574 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -533.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747488 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.667 local terms energy: -133.213923 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -509.688429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.688429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903240 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.067 local terms energy: -130.523583 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -485.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.957041 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -129.798 Base-Backbone interact. energy: 6.466 local terms energy: -130.133657 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -450.949266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553022 (E_RNA) where: Base-Base interactions energy: -324.956 where: short stacking energy: -112.680 Base-Backbone interact. energy: 0.321 local terms energy: -131.917879 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 5.604 (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 DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.792158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058652 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.577 local terms energy: -165.979116 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -603.763863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000412 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.000 local terms energy: -164.496710 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -597.853070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883354 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.486 local terms energy: -169.786186 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -553.124353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068143 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.639 local terms energy: -140.035906 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -40.646 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -541.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.341135 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.306 local terms energy: -136.802739 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.563 (S_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: 473 Temperature: 1.150000 Total energy: -556.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931721 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.497 local terms energy: -144.589063 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.644 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -536.158154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781648 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -140.795 Base-Backbone interact. energy: -1.012 local terms energy: -140.221670 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -508.700735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.518276 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -140.645 Base-Backbone interact. energy: 0.968 local terms energy: -130.125095 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.970 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -477.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.843119 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -131.756 Base-Backbone interact. energy: 0.554 local terms energy: -117.529130 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -35.659 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -461.246047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.246047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429390 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -131.844 Base-Backbone interact. energy: 4.566 local terms energy: -113.694474 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -33.469 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)